N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide

C30H34N2O3S — CID 3421553

About N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide

N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 3421553) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 3421553
• Molecular Formula: C30H34N2O3S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.23
• IUPAC Name: N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C30H34N2O3S/c1-21-9-11-23(12-10-21)29-24-14-18-36-27(24)13-16-32(29)28(33)20-31(15-6-17-35-2)30(34)26-19-25(26)22-7-4-3-5-8-22/h3-5,7-12,14,18,25-26,29H,6,13,15-17,19-20H2,1-2H3
• InChIKey: KFGLLXVBNQEVJT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide (CID 3421553) is N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)C1CC1c1ccccc1.

What is the InChIKey of N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is KFGLLXVBNQEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-21-9-11-23(12-10-21)29-24-14-18-36-27(24)13-16-32(29)28(33)20-31(15-6-17-35-2)30(34)26-19-25(26)22-7-4-3-5-8-22/h3-5,7-12,14,18,25-26,29H,6,13,15-17,19-20H2,1-2H3.

What are the key properties of N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?

N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 3421553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).