4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H17ClN2O3S — CID 3149154

IUPAC4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H17ClN2O3S/c18-9-5-6-11(17(22)23)12(7-9)15(21)20-16-13(8-19)10-3-1-2-4-14(10)24-16/h5,11-12H,1-4,6-7H2,(H,20,21)(H,22,23)
InChIKeyUHVJKOBQDZBVID-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.67
Rot. Bonds3

About 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3149154) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3149154
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H17ClN2O3S/c18-9-5-6-11(17(22)23)12(7-9)15(21)20-16-13(8-19)10-3-1-2-4-14(10)24-16/h5,11-12H,1-4,6-7H2,(H,20,21)(H,22,23)
InChIKeyUHVJKOBQDZBVID-UHFFFAOYSA-N
XLogP3.67
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-4-oxobutanoic acid
CID 601254
4-Chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2920918
4-chloro-6-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2921960
4-Chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2922102
6-[(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3658937
6-[(3-Cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4284571
6-[(6-Tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4601136
Methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 647543
2-[(3-Cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2862650
5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-5-oxopentanoic acid
CID 804925
6-[(3-Cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862594
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2870938

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3149154) is 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2.
What is the InChIKey of 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UHVJKOBQDZBVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c18-9-5-6-11(17(22)23)12(7-9)15(21)20-16-13(8-19)10-3-1-2-4-14(10)24-16/h5,11-12H,1-4,6-7H2,(H,20,21)(H,22,23).
What are the key properties of 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 364.85 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).