5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

C27H36N4O5S2 — CID 58114092

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 58114092) has the molecular formula C27H36N4O5S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58114092
• Molecular Formula: C27H36N4O5S2
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.21
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(S(=O)(=O)C3=NN=CC3)CC2)CC1
• InChI: InChI=1S/C27H36N4O5S2/c1-18-5-7-19(8-6-18)25(32)31(22-17-21(9-13-27(2,3)4)37-24(22)26(33)34)20-11-15-30(16-12-20)38(35,36)23-10-14-28-29-23/h14,17-20H,5-8,10-12,15-16H2,1-4H3,(H,33,34)
• InChIKey: GRLYOJQDXPMYQC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (CID 58114092) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(S(=O)(=O)C3=NN=CC3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is GRLYOJQDXPMYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S2/c1-18-5-7-19(8-6-18)25(32)31(22-17-21(9-13-27(2,3)4)37-24(22)26(33)34)20-11-15-30(16-12-20)38(35,36)23-10-14-28-29-23/h14,17-20H,5-8,10-12,15-16H2,1-4H3,(H,33,34).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 560.74 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).