N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H24Cl2N2O4S — CID 19301355

About N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301355) has the molecular formula C31H24Cl2N2O4S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19301355
• Molecular Formula: C31H24Cl2N2O4S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 590.08
• IUPAC Name: N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)c3ccc(Cl)cc3Cl)c2)c1
• InChI: InChI=1S/C31H24Cl2N2O4S/c1-39-24-11-5-7-20(15-24)16-28(35-30(37)21-8-3-2-4-9-21)31(38)34-23-10-6-12-25(18-23)40-19-29(36)26-14-13-22(32)17-27(26)33/h2-18H,19H2,1H3,(H,34,38)(H,35,37)/b28-16-
• InChIKey: BPWLKYWFBZLFPB-NTFVMDSBSA-N
• XLogP: 7.39
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301355) is N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)c3ccc(Cl)cc3Cl)c2)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BPWLKYWFBZLFPB-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H24Cl2N2O4S/c1-39-24-11-5-7-20(15-24)16-28(35-30(37)21-8-3-2-4-9-21)31(38)34-23-10-6-12-25(18-23)40-19-29(36)26-14-13-22(32)17-27(26)33/h2-18H,19H2,1H3,(H,34,38)(H,35,37)/b28-16-.

What are the key properties of N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 591.52 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).