3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid

C97H104Cl3F3N4O16S4 — CID 161046185

About 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid

3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 161046185) has the molecular formula C97H104Cl3F3N4O16S4 and a molecular weight of 1873.53 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 161046185
• Molecular Formula: C97H104Cl3F3N4O16S4
• Molecular Weight: 1873.53 g/mol
• Exact Mass: 1870.53
• IUPAC Name: 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid
• SMILES: CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(Cl)cc2Cl)C2CCC(O)CC2)c(C(=O)O)s1.CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(Cl)cc2F)C2CCC(O)CC2)c(C(=O)O)s1.CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(F)cc2)C2CCC(O)CC2)c(C(=O)O)s1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)cc1F
• InChI: InChI=1S/C25H28FNO4S.C24H25Cl2NO4S.C24H25ClFNO4S.C24H26FNO4S/c1-15-5-6-16(13-20(15)26)23(29)27(17-7-9-18(28)10-8-17)21-14-19(11-12-25(2,3)4)32-22(21)24(30)31;2*1-24(2,3)11-10-17-13-20(21(32-17)23(30)31)27(15-5-7-16(28)8-6-15)22(29)18-9-4-14(25)12-19(18)26;1-24(2,3)13-12-19-14-20(21(31-19)23(29)30)26(17-8-10-18(27)11-9-17)22(28)15-4-6-16(25)7-5-15/h5-6,13-14,17-18,28H,7-10H2,1-4H3,(H,30,31);2*4,9,12-13,15-16,28H,5-8H2,1-3H3,(H,30,31);4-7,14,17-18,27H,8-11H2,1-3H3,(H,29,30)
• InChIKey: UBNJRDGJQPUGIE-UHFFFAOYSA-N
• XLogP: 21.86
• TPSA: 311.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.53
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 161046185) is 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid is CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(Cl)cc2Cl)C2CCC(O)CC2)c(C(=O)O)s1.CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(Cl)cc2F)C2CCC(O)CC2)c(C(=O)O)s1.CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(F)cc2)C2CCC(O)CC2)c(C(=O)O)s1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)cc1F.

What is the InChIKey of 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

The InChIKey is UBNJRDGJQPUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4S.C24H25Cl2NO4S.C24H25ClFNO4S.C24H26FNO4S/c1-15-5-6-16(13-20(15)26)23(29)27(17-7-9-18(28)10-8-17)21-14-19(11-12-25(2,3)4)32-22(21)24(30)31;2*1-24(2,3)11-10-17-13-20(21(32-17)23(30)31)27(15-5-7-16(28)8-6-15)22(29)18-9-4-14(25)12-19(18)26;1-24(2,3)13-12-19-14-20(21(31-19)23(29)30)26(17-8-10-18(27)11-9-17)22(28)15-4-6-16(25)7-5-15/h5-6,13-14,17-18,28H,7-10H2,1-4H3,(H,30,31);2*4,9,12-13,15-16,28H,5-8H2,1-3H3,(H,30,31);4-7,14,17-18,27H,8-11H2,1-3H3,(H,29,30).

What are the key properties of 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid?

3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 1873.53 g/mol, XLogP of 21.86, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 161046185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).