methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate

C31H42N2O4S — CID 67991110

About methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate

methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate (PubChem CID 67991110) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate
• PubChem CID: 67991110
• Molecular Formula: C31H42N2O4S
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.29
• IUPAC Name: methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate
• SMILES: CCN1CCC(c2cc(-c3ccc(NC(=O)OC(C)(C)C)cc3)sc2C(=O)OC)=C(C2CCC(C)CC2)C1
• InChI: InChI=1S/C31H42N2O4S/c1-7-33-17-16-24(26(19-33)21-10-8-20(2)9-11-21)25-18-27(38-28(25)29(34)36-6)22-12-14-23(15-13-22)32-30(35)37-31(3,4)5/h12-15,18,20-21H,7-11,16-17,19H2,1-6H3,(H,32,35)
• InChIKey: QEOOHAVUYCONAB-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate (CID 67991110) is methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate is CCN1CCC(c2cc(-c3ccc(NC(=O)OC(C)(C)C)cc3)sc2C(=O)OC)=C(C2CCC(C)CC2)C1.

What is the InChIKey of methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate?

The InChIKey is QEOOHAVUYCONAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-7-33-17-16-24(26(19-33)21-10-8-20(2)9-11-21)25-18-27(38-28(25)29(34)36-6)22-12-14-23(15-13-22)32-30(35)37-31(3,4)5/h12-15,18,20-21H,7-11,16-17,19H2,1-6H3,(H,32,35).

What are the key properties of methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate?

methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate has a molecular weight of 538.75 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 67991110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).