5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid

C119H157N10O12S8+ — CID 159777873

About 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 159777873) has the molecular formula C119H157N10O12S8+ and a molecular weight of 2176.16 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 159777873
• Molecular Formula: C119H157N10O12S8+
• Molecular Weight: 2176.16 g/mol
• Exact Mass: 2173.97
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(SC3=NN=CC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3cccc[n+]3C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3ccncc3)CC2)CC1.CCn1ccnc1SC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
• InChI: InChI=1S/C31H40N2O3S2.C30H41N3O3S2.C30H38N2O3S2.C28H37N3O3S2/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;1-6-32-18-17-31-29(32)38-23-13-11-22(12-14-23)33(27(34)21-9-7-20(2)8-10-21)25-19-24(15-16-30(3,4)5)37-26(25)28(35)36;1-20-5-7-21(8-6-20)28(33)32(22-9-11-23(12-10-22)36-24-14-17-31-18-15-24)26-19-25(13-16-30(2,3)4)37-27(26)29(34)35;1-18-5-7-19(8-6-18)26(32)31(20-9-11-21(12-10-20)35-24-14-16-29-30-24)23-17-22(13-15-28(2,3)4)36-25(23)27(33)34/h6-8,19-24H,9-16H2,1-5H3;17-23H,6-14H2,1-5H3,(H,35,36);14-15,17-23H,5-12H2,1-4H3,(H,34,35);16-21H,5-12,14H2,1-4H3,(H,33,34)/p+1
• InChIKey: NGZBKTBPYXXSQN-UHFFFAOYSA-O
• XLogP: 28.59
• TPSA: 289.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.16
LogP ≤ 5	28.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid (CID 159777873) is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(SC3=NN=CC3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3cccc[n+]3C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3ccncc3)CC2)CC1.CCn1ccnc1SC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?

The InChIKey is NGZBKTBPYXXSQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N2O3S2.C30H41N3O3S2.C30H38N2O3S2.C28H37N3O3S2/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;1-6-32-18-17-31-29(32)38-23-13-11-22(12-14-23)33(27(34)21-9-7-20(2)8-10-21)25-19-24(15-16-30(3,4)5)37-26(25)28(35)36;1-20-5-7-21(8-6-20)28(33)32(22-9-11-23(12-10-22)36-24-14-17-31-18-15-24)26-19-25(13-16-30(2,3)4)37-27(26)29(34)35;1-18-5-7-19(8-6-18)26(32)31(20-9-11-21(12-10-20)35-24-14-16-29-30-24)23-17-22(13-15-28(2,3)4)36-25(23)27(33)34/h6-8,19-24H,9-16H2,1-5H3;17-23H,6-14H2,1-5H3,(H,35,36);14-15,17-23H,5-12H2,1-4H3,(H,34,35);16-21H,5-12,14H2,1-4H3,(H,33,34)/p+1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 2176.16 g/mol, XLogP of 28.59, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-ethylimidazol-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)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;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4H-pyrazol-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-4-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 159777873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).