5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid

C32H40N4O5S — CID 118031145

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 118031145) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 118031145
• Molecular Formula: C32H40N4O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.27
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1C=CC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(NN(C)C(=O)Oc3ccccn3)CC2)CC1
• InChI: InChI=1S/C32H40N4O5S/c1-21-9-11-22(12-10-21)29(37)36(26-20-25(17-18-32(2,3)4)42-28(26)30(38)39)24-15-13-23(14-16-24)34-35(5)31(40)41-27-8-6-7-19-33-27/h6-9,11,19-24,34H,10,12-16H2,1-5H3,(H,38,39)
• InChIKey: IBQHTEVUXHUDBN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 118031145) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid is CC1C=CC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(NN(C)C(=O)Oc3ccccn3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is IBQHTEVUXHUDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-21-9-11-22(12-10-21)29(37)36(26-20-25(17-18-32(2,3)4)42-28(26)30(38)39)24-15-13-23(14-16-24)34-35(5)31(40)41-27-8-6-7-19-33-27/h6-9,11,19-24,34H,10,12-16H2,1-5H3,(H,38,39).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 592.76 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohex-2-ene-1-carbonyl)-[4-(2-methyl-2-pyridin-2-yloxycarbonylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 118031145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).