(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H15ClN2O3S — CID 7310258

IUPAC(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1CCC2
InChIInChI=1S/C16H15ClN2O3S/c17-8-4-5-10(16(21)22)11(6-8)14(20)19-15-12(7-18)9-2-1-3-13(9)23-15/h4,10-11H,1-3,5-6H2,(H,19,20)(H,21,22)/t10-,11+/m0/s1
InChIKeyRILGFZUVCUWCTR-WDEREUQCSA-N
MW350.83 g/mol
LogP3.28
Rot. Bonds3

About (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 7310258) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID7310258
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1CCC2
InChIInChI=1S/C16H15ClN2O3S/c17-8-4-5-10(16(21)22)11(6-8)14(20)19-15-12(7-18)9-2-1-3-13(9)23-15/h4,10-11H,1-3,5-6H2,(H,19,20)(H,21,22)/t10-,11+/m0/s1
InChIKeyRILGFZUVCUWCTR-WDEREUQCSA-N
XLogP3.28
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.28
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

(1R,6R)-4-chloro-6-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1071975
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
(1R,6R)-4-chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802893
(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002032
2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1124430
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3132142
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
(1R,2R,3R,4R)-3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124787309
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 7310258) is (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is N#Cc1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1CCC2.
What is the InChIKey of (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RILGFZUVCUWCTR-WDEREUQCSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c17-8-4-5-10(16(21)22)11(6-8)14(20)19-15-12(7-18)9-2-1-3-13(9)23-15/h4,10-11H,1-3,5-6H2,(H,19,20)(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 350.83 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7310258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).