methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

C28H40N4O3S — CID 143672287

About methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 143672287) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• PubChem CID: 143672287
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(N2C=CNN2)CC1
• InChI: InChI=1S/C28H40N4O3S/c1-19-6-8-20(9-7-19)26(33)32(22-12-10-21(11-13-22)31-17-16-29-30-31)24-18-23(14-15-28(2,3)4)36-25(24)27(34)35-5/h16-22,29-30H,6-13H2,1-5H3
• InChIKey: IULAZVNTZRIVCS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (CID 143672287) is methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(N2C=CNN2)CC1.

What is the InChIKey of methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The InChIKey is IULAZVNTZRIVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-19-6-8-20(9-7-19)26(33)32(22-12-10-21(11-13-22)31-17-16-29-30-31)24-18-23(14-15-28(2,3)4)36-25(24)27(34)35-5/h16-22,29-30H,6-13H2,1-5H3.

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

methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 512.72 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 143672287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).