5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

C119H153N9O15S5 — CID 161324570

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 161324570) has the molecular formula C119H153N9O15S5 and a molecular weight of 2109.92 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 161324570
• Molecular Formula: C119H153N9O15S5
• Molecular Weight: 2109.92 g/mol
• Exact Mass: 2108.01
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccccc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccnc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3cncn3C)CC2)CC1
• InChI: InChI=1S/C31H39NO4S.C30H38N2O4S.C29H37N3O4S.C29H39N3O3S2/c1-21-10-12-22(13-11-21)29(33)32(23-14-16-25(17-15-23)36-24-8-6-5-7-9-24)27-20-26(18-19-31(2,3)4)37-28(27)30(34)35;1-20-7-9-21(10-8-20)28(33)32(22-11-13-23(14-12-22)36-24-6-5-17-31-19-24)26-18-25(15-16-30(2,3)4)37-27(26)29(34)35;1-19-6-8-20(9-7-19)26(33)32(21-10-12-22(13-11-21)36-28-30-16-5-17-31-28)24-18-23(14-15-29(2,3)4)37-25(24)27(34)35;1-19-6-8-20(9-7-19)27(33)32(21-10-12-22(13-11-21)36-25-17-30-18-31(25)5)24-16-23(14-15-29(2,3)4)37-26(24)28(34)35/h5-9,20-23,25H,10-17H2,1-4H3,(H,34,35);5-6,17-23H,7-14H2,1-4H3,(H,34,35);5,16-22H,6-13H2,1-4H3,(H,34,35);16-22H,6-13H2,1-5H3,(H,34,35)
• InChIKey: VKPCWYVGJMABKK-UHFFFAOYSA-N
• XLogP: 27.21
• TPSA: 314.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.92
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 161324570) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccccc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccnc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Sc3cncn3C)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

The InChIKey is VKPCWYVGJMABKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4S.C30H38N2O4S.C29H37N3O4S.C29H39N3O3S2/c1-21-10-12-22(13-11-21)29(33)32(23-14-16-25(17-15-23)36-24-8-6-5-7-9-24)27-20-26(18-19-31(2,3)4)37-28(27)30(34)35;1-20-7-9-21(10-8-20)28(33)32(22-11-13-23(14-12-22)36-24-6-5-17-31-19-24)26-18-25(15-16-30(2,3)4)37-27(26)29(34)35;1-19-6-8-20(9-7-19)26(33)32(21-10-12-22(13-11-21)36-28-30-16-5-17-31-28)24-18-23(14-15-29(2,3)4)37-25(24)27(34)35;1-19-6-8-20(9-7-19)27(33)32(21-10-12-22(13-11-21)36-25-17-30-18-31(25)5)24-16-23(14-15-29(2,3)4)37-26(24)28(34)35/h5-9,20-23,25H,10-17H2,1-4H3,(H,34,35);5-6,17-23H,7-14H2,1-4H3,(H,34,35);5,16-22H,6-13H2,1-4H3,(H,34,35);16-22H,6-13H2,1-5H3,(H,34,35).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 2109.92 g/mol, XLogP of 27.21, 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-methylcyclohexanecarbonyl)-[4-(3-methylimidazol-4-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-phenoxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 161324570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).