5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid

C31H41N2O3S2+ — CID 58114066

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 58114066) has the molecular formula C31H41N2O3S2+ and a molecular weight of 553.81 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58114066
• Molecular Formula: C31H41N2O3S2+
• Molecular Weight: 553.81 g/mol
• Exact Mass: 553.26
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3cccc[n+]3C)CC2)CC1
• InChI: InChI=1S/C31H40N2O3S2/c1-21-9-11-22(12-10-21)29(34)33(26-20-25(17-18-31(2,3)4)38-28(26)30(35)36)23-13-15-24(16-14-23)37-27-8-6-7-19-32(27)5/h6-8,19-24H,9-16H2,1-5H3/p+1
• InChIKey: NTLQGHPXAKZISY-UHFFFAOYSA-O
• XLogP: 6.93
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', '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-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid (CID 58114066) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3cccc[n+]3C)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is NTLQGHPXAKZISY-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N2O3S2/c1-21-9-11-22(12-10-21)29(34)33(26-20-25(17-18-31(2,3)4)38-28(26)30(35)36)23-13-15-24(16-14-23)37-27-8-6-7-19-32(27)5/h6-8,19-24H,9-16H2,1-5H3/p+1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 553.81 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).