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

C29H33NO2S — CID 123603613

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

methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate (PubChem CID 123603613) has the molecular formula C29H33NO2S and a molecular weight of 459.66 g/mol. Its IUPAC name is methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate
• PubChem CID: 123603613
• Molecular Formula: C29H33NO2S
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.22
• IUPAC Name: methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC2(c3ccccc3)CC2)cc1C1=C(C2CCCCC2)CN(C)CC1
• InChI: InChI=1S/C29H33NO2S/c1-30-18-14-24(26(20-30)21-9-5-3-6-10-21)25-19-23(33-27(25)28(31)32-2)13-15-29(16-17-29)22-11-7-4-8-12-22/h4,7-8,11-12,19,21H,3,5-6,9-10,14,16-18,20H2,1-2H3
• InChIKey: HIPRHWDRUUSMQN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	6.29
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 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate (CID 123603613) is methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate is COC(=O)c1sc(C#CC2(c3ccccc3)CC2)cc1C1=C(C2CCCCC2)CN(C)CC1.

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

The InChIKey is HIPRHWDRUUSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2S/c1-30-18-14-24(26(20-30)21-9-5-3-6-10-21)25-19-23(33-27(25)28(31)32-2)13-15-29(16-17-29)22-11-7-4-8-12-22/h4,7-8,11-12,19,21H,3,5-6,9-10,14,16-18,20H2,1-2H3.

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

methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate has a molecular weight of 459.66 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylate is sourced from PubChem (CID 123603613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).