methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate

C27H38N2O5S — CID 163679196

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate (PubChem CID 163679196) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate
• PubChem CID: 163679196
• Molecular Formula: C27H38N2O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.25
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(CC(=O)N1CC2CC1CO2)C(O)C1CCC(C)CC1
• InChI: InChI=1S/C27H38N2O5S/c1-17-6-8-18(9-7-17)25(31)29(15-23(30)28-14-20-12-19(28)16-34-20)22-13-21(10-11-27(2,3)4)35-24(22)26(32)33-5/h13,17-20,25,31H,6-9,12,14-16H2,1-5H3
• InChIKey: JJJJTQBSKRLOBJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate (CID 163679196) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(CC(=O)N1CC2CC1CO2)C(O)C1CCC(C)CC1.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate?

The InChIKey is JJJJTQBSKRLOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-17-6-8-18(9-7-17)25(31)29(15-23(30)28-14-20-12-19(28)16-34-20)22-13-21(10-11-27(2,3)4)35-24(22)26(32)33-5/h13,17-20,25,31H,6-9,12,14-16H2,1-5H3.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate has a molecular weight of 502.68 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 163679196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).