3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid

C102H134N4O12S3 — CID 160622368

About 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid

3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid (PubChem CID 160622368) has the molecular formula C102H134N4O12S3 and a molecular weight of 1704.41 g/mol. Its IUPAC name is 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 160622368
• Molecular Formula: C102H134N4O12S3
• Molecular Weight: 1704.41 g/mol
• Exact Mass: 1702.92
• IUPAC Name: 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2oc(C#CC(C)(C)C)cc2C(=O)O)C2CCC(C)CC2)CC1.CC1CCC(C(=O)N(c2sc(C#CC(C)(C)C)cc2C(=O)O)C2CCC(C)CC2)CC1.CC1CCC(N(C(=O)c2ccccc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CC1CCC(N(Cc2ccccc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
• InChI: InChI=1S/C26H37NO4.C26H37NO3S.C25H29NO3S.C25H31NO2S/c2*1-17-6-10-19(11-7-17)23(28)27(20-12-8-18(2)9-13-20)24-22(25(29)30)16-21(31-24)14-15-26(3,4)5;1-17-10-12-19(13-11-17)26(23(27)18-8-6-5-7-9-18)21-16-20(14-15-25(2,3)4)30-22(21)24(28)29;1-18-10-12-20(13-11-18)26(17-19-8-6-5-7-9-19)22-16-21(14-15-25(2,3)4)29-23(22)24(27)28/h2*16-20H,6-13H2,1-5H3,(H,29,30);5-9,16-17,19H,10-13H2,1-4H3,(H,28,29);5-9,16,18,20H,10-13,17H2,1-4H3,(H,27,28)
• InChIKey: RGWFGHNCCUEMHJ-UHFFFAOYSA-N
• XLogP: 25.19
• TPSA: 226.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.41
LogP ≤ 5	25.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid (CID 160622368) is 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid is CC1CCC(C(=O)N(c2oc(C#CC(C)(C)C)cc2C(=O)O)C2CCC(C)CC2)CC1.CC1CCC(C(=O)N(c2sc(C#CC(C)(C)C)cc2C(=O)O)C2CCC(C)CC2)CC1.CC1CCC(N(C(=O)c2ccccc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CC1CCC(N(Cc2ccccc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.

What is the InChIKey of 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid?

The InChIKey is RGWFGHNCCUEMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4.C26H37NO3S.C25H29NO3S.C25H31NO2S/c2*1-17-6-10-19(11-7-17)23(28)27(20-12-8-18(2)9-13-20)24-22(25(29)30)16-21(31-24)14-15-26(3,4)5;1-17-10-12-19(13-11-17)26(23(27)18-8-6-5-7-9-18)21-16-20(14-15-25(2,3)4)30-22(21)24(28)29;1-18-10-12-20(13-11-18)26(17-19-8-6-5-7-9-19)22-16-21(14-15-25(2,3)4)29-23(22)24(27)28/h2*16-20H,6-13H2,1-5H3,(H,29,30);5-9,16-17,19H,10-13H2,1-4H3,(H,28,29);5-9,16,18,20H,10-13,17H2,1-4H3,(H,27,28).

What are the key properties of 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid?

3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid has a molecular weight of 1704.41 g/mol, XLogP of 25.19, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 160622368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).