N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide

C29H32N2O4S — CID 5110599

About N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide

N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide (PubChem CID 5110599) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide
• PubChem CID: 5110599
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C29H32N2O4S/c1-34-19-6-17-30(27(32)14-9-22-7-4-3-5-8-22)21-28(33)31-18-15-26-25(16-20-36-26)29(31)23-10-12-24(35-2)13-11-23/h3-5,7-14,16,20,29H,6,15,17-19,21H2,1-2H3
• InChIKey: NQWDBEXLXXYTLX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide (CID 5110599) is N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide.

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

The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide?

The InChIKey is NQWDBEXLXXYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-34-19-6-17-30(27(32)14-9-22-7-4-3-5-8-22)21-28(33)31-18-15-26-25(16-20-36-26)29(31)23-10-12-24(35-2)13-11-23/h3-5,7-14,16,20,29H,6,15,17-19,21H2,1-2H3.

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

N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide has a molecular weight of 504.65 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 5110599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).