4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C28H32N2O5S — CID 46011312

About 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 46011312) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 46011312
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H32N2O5S/c1-33-17-6-15-29(28(32)21-9-11-22(34-2)12-10-21)19-27(31)30-16-13-26-24(14-18-36-26)25(30)20-35-23-7-4-3-5-8-23/h3-5,7-12,14,18,25H,6,13,15-17,19-20H2,1-2H3
• InChIKey: AVBBFSSTDPLCOU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 46011312) is 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1)C(=O)c1ccc(OC)cc1.

What is the InChIKey of 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The InChIKey is AVBBFSSTDPLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-33-17-6-15-29(28(32)21-9-11-22(34-2)12-10-21)19-27(31)30-16-13-26-24(14-18-36-26)25(30)20-35-23-7-4-3-5-8-23/h3-5,7-12,14,18,25H,6,13,15-17,19-20H2,1-2H3.

What are the key properties of 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 508.64 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 46011312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).