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

C27H29FN2O3S — CID 3394350

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

3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3394350) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 3394350
• Molecular Formula: C27H29FN2O3S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.19
• IUPAC Name: 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C27H29FN2O3S/c1-19-7-3-4-10-22(19)26-23-12-16-34-24(23)11-14-30(26)25(31)18-29(13-6-15-33-2)27(32)20-8-5-9-21(28)17-20/h3-5,7-10,12,16-17,26H,6,11,13-15,18H2,1-2H3
• InChIKey: ANCINSJNBXNWQB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	4.85
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 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 3394350) is 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1cccc(F)c1.

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

The InChIKey is ANCINSJNBXNWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-19-7-3-4-10-22(19)26-23-12-16-34-24(23)11-14-30(26)25(31)18-29(13-6-15-33-2)27(32)20-8-5-9-21(28)17-20/h3-5,7-10,12,16-17,26H,6,11,13-15,18H2,1-2H3.

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

3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 480.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(3-methoxypropyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3394350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).