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

C26H25Cl2FN2O2S — CID 3666557

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 3666557) has the molecular formula C26H25Cl2FN2O2S and a molecular weight of 519.47 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-(2-methylpropyl)benzamide.

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-(2-methylpropyl)benzamide
• PubChem CID: 3666557
• Molecular Formula: C26H25Cl2FN2O2S
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H25Cl2FN2O2S/c1-16(2)14-30(26(33)17-3-6-19(29)7-4-17)15-24(32)31-11-9-23-21(10-12-34-23)25(31)20-8-5-18(27)13-22(20)28/h3-8,10,12-13,16,25H,9,11,14-15H2,1-2H3
• InChIKey: QJUDJAXZQUMIDF-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2-methylpropyl)benzamide?

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-(2-methylpropyl)benzamide (CID 3666557) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide.

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-(2-methylpropyl)benzamide?

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-(2-methylpropyl)benzamide is CC(C)CN(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-(2-methylpropyl)benzamide?

The InChIKey is QJUDJAXZQUMIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O2S/c1-16(2)14-30(26(33)17-3-6-19(29)7-4-17)15-24(32)31-11-9-23-21(10-12-34-23)25(31)20-8-5-18(27)13-22(20)28/h3-8,10,12-13,16,25H,9,11,14-15H2,1-2H3.

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-(2-methylpropyl)benzamide?

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 519.47 g/mol, XLogP of 6.47, 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-(2-methylpropyl)benzamide is sourced from PubChem (CID 3666557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).