methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

C25H33NO2S — CID 70351486

About methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (PubChem CID 70351486) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
• PubChem CID: 70351486
• Molecular Formula: C25H33NO2S
• Molecular Weight: 411.61 g/mol
• Exact Mass: 411.22
• IUPAC Name: methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC2(C)CC2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1
• InChI: InChI=1S/C25H33NO2S/c1-17-5-7-18(8-6-17)22-16-26(3)14-10-20(22)21-15-19(9-11-25(2)12-13-25)29-23(21)24(27)28-4/h15,17-18H,5-8,10,12-14,16H2,1-4H3
• InChIKey: ZNLOOZGWBZGLQB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (CID 70351486) is methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.

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

The canonical SMILES for methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is COC(=O)c1sc(C#CC2(C)CC2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1.

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

The InChIKey is ZNLOOZGWBZGLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-17-5-7-18(8-6-17)22-16-26(3)14-10-20(22)21-15-19(9-11-25(2)12-13-25)29-23(21)24(27)28-4/h15,17-18H,5-8,10,12-14,16H2,1-4H3.

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

methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 411.61 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70351486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).