methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

C27H33NO4S — CID 67228467

About methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 67228467) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• PubChem CID: 67228467
• Molecular Formula: C27H33NO4S
• Molecular Weight: 467.63 g/mol
• Exact Mass: 467.21
• IUPAC Name: methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)c1ccc(C)cc1C)C1CCC(O)CC1
• InChI: InChI=1S/C27H33NO4S/c1-17-7-12-22(18(2)15-17)25(30)28(19-8-10-20(29)11-9-19)23-16-21(13-14-27(3,4)5)33-24(23)26(31)32-6/h7,12,15-16,19-20,29H,8-11H2,1-6H3
• InChIKey: CFTQJVPMACCKBO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The IUPAC name of methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (CID 67228467) is methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)c1ccc(C)cc1C)C1CCC(O)CC1.

What is the InChIKey of methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The InChIKey is CFTQJVPMACCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-17-7-12-22(18(2)15-17)25(30)28(19-8-10-20(29)11-9-19)23-16-21(13-14-27(3,4)5)33-24(23)26(31)32-6/h7,12,15-16,19-20,29H,8-11H2,1-6H3.

What are the key properties of methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 467.63 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 67228467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).