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

C27H29FN2O4S — CID 46011308

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

4-fluoro-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 46011308) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is 4-fluoro-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-fluoro-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 46011308
• Molecular Formula: C27H29FN2O4S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.18
• IUPAC Name: 4-fluoro-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(F)cc1
• InChI: InChI=1S/C27H29FN2O4S/c1-33-16-5-14-29(27(32)20-8-10-21(28)11-9-20)18-26(31)30-15-12-25-23(13-17-35-25)24(30)19-34-22-6-3-2-4-7-22/h2-4,6-11,13,17,24H,5,12,14-16,18-19H2,1H3
• InChIKey: KCRHEWNGQNMTMZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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-fluoro-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 46011308) is 4-fluoro-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-fluoro-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-fluoro-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(F)cc1.

What is the InChIKey of 4-fluoro-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 KCRHEWNGQNMTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-33-16-5-14-29(27(32)20-8-10-21(28)11-9-20)18-26(31)30-15-12-25-23(13-17-35-25)24(30)19-34-22-6-3-2-4-7-22/h2-4,6-11,13,17,24H,5,12,14-16,18-19H2,1H3.

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

4-fluoro-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 496.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-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 46011308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).