5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid

C33H44N4O4S — CID 50907838

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 50907838) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 50907838
• Molecular Formula: C33H44N4O4S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.31
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccc(N4CCCC4)nn3)CC2)CC1
• InChI: InChI=1S/C33H44N4O4S/c1-22-7-9-23(10-8-22)31(38)37(27-21-26(17-18-33(2,3)4)42-30(27)32(39)40)24-11-13-25(14-12-24)41-29-16-15-28(34-35-29)36-19-5-6-20-36/h15-16,21-25H,5-14,19-20H2,1-4H3,(H,39,40)
• InChIKey: HWZBKXQQQWYOBP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	6.78
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)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid (CID 50907838) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccc(N4CCCC4)nn3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid?

The InChIKey is HWZBKXQQQWYOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4S/c1-22-7-9-23(10-8-22)31(38)37(27-21-26(17-18-33(2,3)4)42-30(27)32(39)40)24-11-13-25(14-12-24)41-29-16-15-28(34-35-29)36-19-5-6-20-36/h15-16,21-25H,5-14,19-20H2,1-4H3,(H,39,40).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 592.81 g/mol, XLogP of 6.78, 7 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)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 50907838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).