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

C29H22Cl2F2N2O2S — CID 3457671

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 3457671) has the molecular formula C29H22Cl2F2N2O2S and a molecular weight of 571.48 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]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 3457671
• Molecular Formula: C29H22Cl2F2N2O2S
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.07
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide
• SMILES: O=C(c1cccc(F)c1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H22Cl2F2N2O2S/c30-20-6-9-23(25(31)15-20)28-24-11-13-38-26(24)10-12-35(28)27(36)17-34(16-18-4-7-21(32)8-5-18)29(37)19-2-1-3-22(33)14-19/h1-9,11,13-15,28H,10,12,16-17H2
• InChIKey: YYQPPLZNTOHILX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	7.15
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]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide?

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide (CID 3457671) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-[(4-fluorophenyl)methyl]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]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide?

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide is O=C(c1cccc(F)c1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)Cc1ccc(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]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide?

The InChIKey is YYQPPLZNTOHILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F2N2O2S/c30-20-6-9-23(25(31)15-20)28-24-11-13-38-26(24)10-12-35(28)27(36)17-34(16-18-4-7-21(32)8-5-18)29(37)19-2-1-3-22(33)14-19/h1-9,11,13-15,28H,10,12,16-17H2.

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]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide?

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 571.48 g/mol, XLogP of 7.15, 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]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 3457671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).