5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate

C78H100N10O10S4 — CID 158514190

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate (PubChem CID 158514190) has the molecular formula C78H100N10O10S4 and a molecular weight of 1465.99 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate
• PubChem CID: 158514190
• Molecular Formula: C78H100N10O10S4
• Molecular Weight: 1465.99 g/mol
• Exact Mass: 1464.65
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate
• SMILES: CC1CCC(C(=O)N(Cc2ccn(C)n2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1N.COC(=O)c1sc(C#CC(C)(C)C)cc1N(Cc1ccn(C)n1)C(=O)C1CCC(C)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1NCc1ccn(C)n1
• InChI: InChI=1S/C25H33N3O3S.C24H31N3O3S.C17H21N3O2S.C12H15NO2S/c1-17-7-9-18(10-8-17)23(29)28(16-19-12-14-27(5)26-19)21-15-20(11-13-25(2,3)4)32-22(21)24(30)31-6;1-16-6-8-17(9-7-16)22(28)27(15-18-11-13-26(5)25-18)20-14-19(10-12-24(2,3)4)31-21(20)23(29)30;1-17(2,3)8-6-13-10-14(15(23-13)16(21)22-5)18-11-12-7-9-20(4)19-12;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4/h12,14-15,17-18H,7-10,16H2,1-6H3;11,13-14,16-17H,6-9,15H2,1-5H3,(H,29,30);7,9-10,18H,11H2,1-5H3;7H,13H2,1-4H3
• InChIKey: HLKUBBJGLGQQEA-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 248.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.99
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate (CID 158514190) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate is CC1CCC(C(=O)N(Cc2ccn(C)n2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1N.COC(=O)c1sc(C#CC(C)(C)C)cc1N(Cc1ccn(C)n1)C(=O)C1CCC(C)CC1.COC(=O)c1sc(C#CC(C)(C)C)cc1NCc1ccn(C)n1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate?

The InChIKey is HLKUBBJGLGQQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S.C24H31N3O3S.C17H21N3O2S.C12H15NO2S/c1-17-7-9-18(10-8-17)23(29)28(16-19-12-14-27(5)26-19)21-15-20(11-13-25(2,3)4)32-22(21)24(30)31-6;1-16-6-8-17(9-7-16)22(28)27(15-18-11-13-26(5)25-18)20-14-19(10-12-24(2,3)4)31-21(20)23(29)30;1-17(2,3)8-6-13-10-14(15(23-13)16(21)22-5)18-11-12-7-9-20(4)19-12;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4/h12,14-15,17-18H,7-10,16H2,1-6H3;11,13-14,16-17H,6-9,15H2,1-5H3,(H,29,30);7,9-10,18H,11H2,1-5H3;7H,13H2,1-4H3.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate has a molecular weight of 1465.99 g/mol, XLogP of 15.75, 15 rotatable bonds, 3 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)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 158514190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).