5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride

C27H37ClN4O3S — CID 71205462

About 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride

5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 71205462) has the molecular formula C27H37ClN4O3S and a molecular weight of 533.14 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
• PubChem CID: 71205462
• Molecular Formula: C27H37ClN4O3S
• Molecular Weight: 533.14 g/mol
• Exact Mass: 532.23
• IUPAC Name: 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
• SMILES: CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCC(n3cncn3)CC2)CC1.Cl
• InChI: InChI=1S/C27H36N4O3S.ClH/c1-18-7-9-20(10-8-18)26(32)31(22-13-11-21(12-14-22)30-17-28-16-29-30)23-15-24(35-25(23)27(33)34)19-5-3-2-4-6-19;/h5,15-18,20-22H,2-4,6-14H2,1H3,(H,33,34);1H
• InChIKey: OSCRSGVQXQCKKP-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.14
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride?

The IUPAC name of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride (CID 71205462) is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride?

The canonical SMILES for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride is CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCC(n3cncn3)CC2)CC1.Cl.

What is the InChIKey of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride?

The InChIKey is OSCRSGVQXQCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S.ClH/c1-18-7-9-20(10-8-18)26(32)31(22-13-11-21(12-14-22)30-17-28-16-29-30)23-15-24(35-25(23)27(33)34)19-5-3-2-4-6-19;/h5,15-18,20-22H,2-4,6-14H2,1H3,(H,33,34);1H.

What are the key properties of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride?

5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 533.14 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71205462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).