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

C25H22ClFN2O2S — CID 42773762

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

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 42773762) has the molecular formula C25H22ClFN2O2S and a molecular weight of 468.98 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
• PubChem CID: 42773762
• Molecular Formula: C25H22ClFN2O2S
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.11
• IUPAC Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H22ClFN2O2S/c1-2-13-28(25(31)18-5-9-20(27)10-6-18)16-23(30)29-14-11-22-21(12-15-32-22)24(29)17-3-7-19(26)8-4-17/h2-10,12,15,24H,1,11,13-14,16H2
• InChIKey: CDMBECFYXCIWDA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (CID 42773762) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.

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

The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(F)cc1.

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

The InChIKey is CDMBECFYXCIWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2S/c1-2-13-28(25(31)18-5-9-20(27)10-6-18)16-23(30)29-14-11-22-21(12-15-32-22)24(29)17-3-7-19(26)8-4-17/h2-10,12,15,24H,1,11,13-14,16H2.

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

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 468.98 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 42773762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).