ChemFOnt: Showing chemical card for (Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CFc000239727)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:02 UTC

Chemfont ID

CFc000239727

Molecule Identification

Common Name

(Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

Definition

(Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid, also known as 7-{3-[1-({[phenylthio(carbonoimidyl)]amino}imino)ethyl]bicyclo[2.2.1]heptan-2-yl}hept-5-enoate, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on (Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-7-[(1R,2R,3R,4S)-3-[(e)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate	Generator
7-{3-[1-({[phenylthio(carbonoimidyl)]amino}imino)ethyl]bicyclo[2.2.1]heptan-2-yl}hept-5-enoate	HMDB

Chemical Formula

C₂₃H₃₁N₃O₂S

Average Molecular Weight

413.58

Monoisotopic Molecular Weight

413.213698424

IUPAC Name

7-[3-(1-{[(phenylcarbamothioyl)amino]imino}ethyl)bicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Traditional Name

7-[3-(1-{[(phenylcarbamothioyl)amino]imino}ethyl)bicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(=NNC(=S)NC1=CC=CC=C1)C1C2CCC(C2)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C23H31N3O2S/c1-16(25-26-23(29)24-19-9-5-4-6-10-19)22-18-14-13-17(15-18)20(22)11-7-2-3-8-12-21(27)28/h2,4-7,9-10,17-18,20,22H,3,8,11-15H2,1H3,(H,27,28)(H2,24,26,29)

InChI Key

JFHMOIUQQPMUFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Medium-chain fatty acid
Monocyclic benzene moiety
Thiosemicarbazone
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00079 g/L	ALOGPS
logP	5.15	ALOGPS
logP	5.24	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	2.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.72 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.07 m³·mol⁻¹	ChemAxon
Polarizability	46.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0260211

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2274629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

495022

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CFc000239727)

MOL for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D MOL for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D SDF for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D-SDF for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

PDB for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D PDB for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

SMILES for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

INCHI for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

Structure for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D Structure for CFc000239727 ((Z)-7-[(1R,2R,3R,4S)-3-[(E)-C-Methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)