5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid

C114H150N12O14S9 — CID 158123407

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (PubChem CID 158123407) has the molecular formula C114H150N12O14S9 and a molecular weight of 2201.13 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 158123407
• Molecular Formula: C114H150N12O14S9
• Molecular Weight: 2201.13 g/mol
• Exact Mass: 2198.89
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3nccn3C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3ncnn3C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CCN(S(=O)(=O)c3ccccn3)C2)CC1.Cc1cnc(SC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)s1
• InChI: InChI=1S/C29H39N3O3S2.C29H38N2O3S3.C28H38N4O3S2.C28H35N3O5S2/c1-19-6-8-20(9-7-19)26(33)32(21-10-12-22(13-11-21)37-28-30-16-17-31(28)5)24-18-23(14-15-29(2,3)4)36-25(24)27(34)35;1-18-6-8-20(9-7-18)26(32)31(21-10-12-22(13-11-21)37-28-30-17-19(2)35-28)24-16-23(14-15-29(3,4)5)36-25(24)27(33)34;1-18-6-8-19(9-7-18)25(33)32(20-10-12-21(13-11-20)37-27-29-17-30-31(27)5)23-16-22(14-15-28(2,3)4)36-24(23)26(34)35;1-19-8-10-20(11-9-19)26(32)31(23-17-22(12-14-28(2,3)4)37-25(23)27(33)34)21-13-16-30(18-21)38(35,36)24-7-5-6-15-29-24/h16-22H,6-13H2,1-5H3,(H,34,35);16-18,20-22H,6-13H2,1-5H3,(H,33,34);16-21H,6-13H2,1-5H3,(H,34,35);5-7,15,17,19-21H,8-11,13,16,18H2,1-4H3,(H,33,34)/t;;;19?,20?,21-/m...0/s1
• InChIKey: FRWICGXHOABKDS-QODFQHEJSA-N
• XLogP: 25.81
• TPSA: 342.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.13
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', '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-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid (CID 158123407) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3nccn3C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3ncnn3C)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CCN(S(=O)(=O)c3ccccn3)C2)CC1.Cc1cnc(SC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)s1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is FRWICGXHOABKDS-QODFQHEJSA-N. The full InChI is InChI=1S/C29H39N3O3S2.C29H38N2O3S3.C28H38N4O3S2.C28H35N3O5S2/c1-19-6-8-20(9-7-19)26(33)32(21-10-12-22(13-11-21)37-28-30-16-17-31(28)5)24-18-23(14-15-29(2,3)4)36-25(24)27(34)35;1-18-6-8-20(9-7-18)26(32)31(21-10-12-22(13-11-21)37-28-30-17-19(2)35-28)24-16-23(14-15-29(3,4)5)36-25(24)27(33)34;1-18-6-8-19(9-7-18)25(33)32(20-10-12-21(13-11-20)37-27-29-17-30-31(27)5)23-16-22(14-15-28(2,3)4)36-24(23)26(34)35;1-19-8-10-20(11-9-19)26(32)31(23-17-22(12-14-28(2,3)4)37-25(23)27(33)34)21-13-16-30(18-21)38(35,36)24-7-5-6-15-29-24/h16-22H,6-13H2,1-5H3,(H,34,35);16-18,20-22H,6-13H2,1-5H3,(H,33,34);16-21H,6-13H2,1-5H3,(H,34,35);5-7,15,17,19-21H,8-11,13,16,18H2,1-4H3,(H,33,34)/t;;;19?,20?,21-/m...0/s1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 2201.13 g/mol, XLogP of 25.81, 24 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-pyridin-2-ylsulfonylpyrrolidin-3-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 158123407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).