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

C25H21Cl2FN2O2S — CID 4214128

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 4214128) has the molecular formula C25H21Cl2FN2O2S and a molecular weight of 503.43 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
• PubChem CID: 4214128
• Molecular Formula: C25H21Cl2FN2O2S
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.07
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-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)cc1Cl)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H21Cl2FN2O2S/c1-2-11-29(25(32)16-3-6-18(28)7-4-16)15-23(31)30-12-9-22-20(10-13-33-22)24(30)19-8-5-17(26)14-21(19)27/h2-8,10,13-14,24H,1,9,11-12,15H2
• InChIKey: HQOVFQJFCIIKEC-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	6.00
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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (CID 4214128) is N-[2-[4-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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)cc1Cl)C(=O)c1ccc(F)cc1.

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

The InChIKey is HQOVFQJFCIIKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O2S/c1-2-11-29(25(32)16-3-6-18(28)7-4-16)15-23(31)30-12-9-22-20(10-13-33-22)24(30)19-8-5-17(26)14-21(19)27/h2-8,10,13-14,24H,1,9,11-12,15H2.

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 503.43 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 4214128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).