2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide

C26H25FN2O3S — CID 5034423

About 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide

2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 5034423) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
• PubChem CID: 5034423
• Molecular Formula: C26H25FN2O3S
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.16
• IUPAC Name: 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H25FN2O3S/c1-3-14-28(26(31)20-6-4-5-7-22(20)27)17-24(30)29-15-12-23-21(13-16-33-23)25(29)18-8-10-19(32-2)11-9-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3
• InChIKey: YESXZTKJHLDCHH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 5034423) is 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F.

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

The InChIKey is YESXZTKJHLDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-3-14-28(26(31)20-6-4-5-7-22(20)27)17-24(30)29-15-12-23-21(13-16-33-23)25(29)18-8-10-19(32-2)11-9-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3.

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

2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 464.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 5034423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).