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

C26H39NO3S — CID 144519018

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

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate (PubChem CID 144519018) has the molecular formula C26H39NO3S and a molecular weight of 445.67 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
• PubChem CID: 144519018
• Molecular Formula: C26H39NO3S
• Molecular Weight: 445.67 g/mol
• Exact Mass: 445.27
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(CC1CCC(C)CC1)C1CCC(O)CC1
• InChI: InChI=1S/C26H39NO3S/c1-18-6-8-19(9-7-18)17-27(20-10-12-21(28)13-11-20)23-16-22(14-15-26(2,3)4)31-24(23)25(29)30-5/h16,18-21,28H,6-13,17H2,1-5H3
• InChIKey: VKZGVYYOQLLDGE-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.67
LogP ≤ 5	5.87
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 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate (CID 144519018) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate.

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

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(CC1CCC(C)CC1)C1CCC(O)CC1.

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

The InChIKey is VKZGVYYOQLLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3S/c1-18-6-8-19(9-7-18)17-27(20-10-12-21(28)13-11-20)23-16-22(14-15-26(2,3)4)31-24(23)25(29)30-5/h16,18-21,28H,6-13,17H2,1-5H3.

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

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate has a molecular weight of 445.67 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 144519018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).