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

C127H146ClF2N5O20S5 — CID 161410667

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

3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 161410667) has the molecular formula C127H146ClF2N5O20S5 and a molecular weight of 2296.36 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid
• PubChem CID: 161410667
• Molecular Formula: C127H146ClF2N5O20S5
• Molecular Weight: 2296.36 g/mol
• Exact Mass: 2293.88
• IUPAC Name: 3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid
• SMILES: Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)c(Cl)c1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)c(F)c1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)c(F)c1C.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)cc1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)cc1C
• InChI: InChI=1S/C26H30FNO4S.C26H31NO4S.C25H28ClNO4S.C25H28FNO4S.C25H29NO4S/c1-15-6-11-20(22(27)16(15)2)24(30)28(17-7-9-18(29)10-8-17)21-14-19(12-13-26(3,4)5)33-23(21)25(31)32;1-16-6-7-18(14-17(16)2)24(29)27(19-8-10-20(28)11-9-19)22-15-21(12-13-26(3,4)5)32-23(22)25(30)31;2*1-15-5-10-19(20(26)13-15)23(29)27(16-6-8-17(28)9-7-16)21-14-18(11-12-25(2,3)4)32-22(21)24(30)31;1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h6,11,14,17-18,29H,7-10H2,1-5H3,(H,31,32);6-7,14-15,19-20,28H,8-11H2,1-5H3,(H,30,31);2*5,10,13-14,16-17,28H,6-9H2,1-4H3,(H,30,31);5-8,15,18-19,27H,9-12H2,1-4H3,(H,29,30)
• InChIKey: VVKQIKQULIYHSC-UHFFFAOYSA-N
• XLogP: 27.06
• TPSA: 389.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.36
LogP ≤ 5	27.06
H-Bond Donors ≤ 5	10
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-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid?

The IUPAC name of 3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid (CID 161410667) is 3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid is Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)c(Cl)c1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)c(F)c1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)c(F)c1C.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)cc1.Cc1ccc(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)cc1C.

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

The InChIKey is VVKQIKQULIYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4S.C26H31NO4S.C25H28ClNO4S.C25H28FNO4S.C25H29NO4S/c1-15-6-11-20(22(27)16(15)2)24(30)28(17-7-9-18(29)10-8-17)21-14-19(12-13-26(3,4)5)33-23(21)25(31)32;1-16-6-7-18(14-17(16)2)24(29)27(19-8-10-20(28)11-9-19)22-15-21(12-13-26(3,4)5)32-23(22)25(30)31;2*1-15-5-10-19(20(26)13-15)23(29)27(16-6-8-17(28)9-7-16)21-14-18(11-12-25(2,3)4)32-22(21)24(30)31;1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h6,11,14,17-18,29H,7-10H2,1-5H3,(H,31,32);6-7,14-15,19-20,28H,8-11H2,1-5H3,(H,30,31);2*5,10,13-14,16-17,28H,6-9H2,1-4H3,(H,30,31);5-8,15,18-19,27H,9-12H2,1-4H3,(H,29,30).

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

3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 2296.36 g/mol, XLogP of 27.06, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-3,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(2-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylbenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 161410667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).