3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid

C121H149N7O16S5 — CID 160899962

About 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid

3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 160899962) has the molecular formula C121H149N7O16S5 and a molecular weight of 2117.89 g/mol. Its IUPAC name is 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 160899962
• Molecular Formula: C121H149N7O16S5
• Molecular Weight: 2117.89 g/mol
• Exact Mass: 2115.97
• IUPAC Name: 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(Oc3ccccc3)C2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3nccs3)CC2)CC1.CC1CCC(C(=O)N(c2ccc(Oc3ccccn3)cc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CCc1cc(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)cc(CC)n1
• InChI: InChI=1S/C34H46N2O4S.C30H32N2O4S.C29H35NO4S.C28H36N2O4S2/c1-7-24-19-28(20-25(8-2)35-24)40-27-15-13-26(14-16-27)36(32(37)23-11-9-22(3)10-12-23)30-21-29(17-18-34(4,5)6)41-31(30)33(38)39;1-20-8-10-21(11-9-20)28(33)32(22-12-14-23(15-13-22)36-26-7-5-6-18-31-26)25-19-24(16-17-30(2,3)4)37-27(25)29(34)35;1-19-10-12-20(13-11-19)27(31)30(21-16-23(17-21)34-22-8-6-5-7-9-22)25-18-24(14-15-29(2,3)4)35-26(25)28(32)33;1-18-5-7-19(8-6-18)25(31)30(20-9-11-21(12-10-20)34-27-29-15-16-35-27)23-17-22(13-14-28(2,3)4)36-24(23)26(32)33/h19-23,26-27H,7-16H2,1-6H3,(H,38,39);5-7,12-15,18-21H,8-11H2,1-4H3,(H,34,35);5-9,18-21,23H,10-13,16-17H2,1-4H3,(H,32,33);15-21H,5-12H2,1-4H3,(H,32,33)
• InChIKey: SPJIEQQJVNMKFD-UHFFFAOYSA-N
• XLogP: 28.90
• TPSA: 306.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.89
LogP ≤ 5	28.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 160899962) is 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CC(Oc3ccccc3)C2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3nccs3)CC2)CC1.CC1CCC(C(=O)N(c2ccc(Oc3ccccn3)cc2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CCc1cc(OC2CCC(N(C(=O)C3CCC(C)CC3)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)cc(CC)n1.

What is the InChIKey of 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is SPJIEQQJVNMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4S.C30H32N2O4S.C29H35NO4S.C28H36N2O4S2/c1-7-24-19-28(20-25(8-2)35-24)40-27-15-13-26(14-16-27)36(32(37)23-11-9-22(3)10-12-23)30-21-29(17-18-34(4,5)6)41-31(30)33(38)39;1-20-8-10-21(11-9-20)28(33)32(22-12-14-23(15-13-22)36-26-7-5-6-18-31-26)25-19-24(16-17-30(2,3)4)37-27(25)29(34)35;1-19-10-12-20(13-11-19)27(31)30(21-16-23(17-21)34-22-8-6-5-7-9-22)25-18-24(14-15-29(2,3)4)35-26(25)28(32)33;1-18-5-7-19(8-6-18)25(31)30(20-9-11-21(12-10-20)34-27-29-15-16-35-27)23-17-22(13-14-28(2,3)4)36-24(23)26(32)33/h19-23,26-27H,7-16H2,1-6H3,(H,38,39);5-7,12-15,18-21H,8-11H2,1-4H3,(H,34,35);5-9,18-21,23H,10-13,16-17H2,1-4H3,(H,32,33);15-21H,5-12H2,1-4H3,(H,32,33).

What are the key properties of 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid?

3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 2117.89 g/mol, XLogP of 28.90, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 160899962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).