6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H22N2O3S — CID 3658937

IUPAC6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2
InChIInChI=1S/C19H22N2O3S/c20-11-15-12-7-3-1-2-4-10-16(12)25-18(15)21-17(22)13-8-5-6-9-14(13)19(23)24/h5-6,13-14H,1-4,7-10H2,(H,21,22)(H,23,24)
InChIKeyBJRKVCNTDTWVOA-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.88
Rot. Bonds3

About 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3658937) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3658937
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2
InChIInChI=1S/C19H22N2O3S/c20-11-15-12-7-3-1-2-4-10-16(12)25-18(15)21-17(22)13-8-5-6-9-14(13)19(23)24/h5-6,13-14H,1-4,7-10H2,(H,21,22)(H,23,24)
InChIKeyBJRKVCNTDTWVOA-UHFFFAOYSA-N
XLogP3.88
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3658937) is 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is N#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2.
What is the InChIKey of 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BJRKVCNTDTWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c20-11-15-12-7-3-1-2-4-10-16(12)25-18(15)21-17(22)13-8-5-6-9-14(13)19(23)24/h5-6,13-14H,1-4,7-10H2,(H,21,22)(H,23,24).
What are the key properties of 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 358.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3658937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).