N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C39H33Cl2N3O6S — CID 22190547

About N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190547) has the molecular formula C39H33Cl2N3O6S and a molecular weight of 742.68 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190547
• Molecular Formula: C39H33Cl2N3O6S
• Molecular Weight: 742.68 g/mol
• Exact Mass: 741.15
• IUPAC Name: N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C39H33Cl2N3O6S/c1-48-32-22-24(23-33(49-2)35(32)50-3)21-31(44-37(45)26-13-8-5-9-14-26)38(46)42-27-17-19-28(20-18-27)51-36(25-11-6-4-7-12-25)39(47)43-30-16-10-15-29(40)34(30)41/h4-23,36H,1-3H3,(H,42,46)(H,43,47)(H,44,45)/b31-21-
• InChIKey: PPWGCSQMOWRKNG-YQYKVWLJSA-N
• XLogP: 8.90
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.68
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190547) is N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3)cc2)cc(OC)c1OC.

What is the InChIKey of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is PPWGCSQMOWRKNG-YQYKVWLJSA-N. The full InChI is InChI=1S/C39H33Cl2N3O6S/c1-48-32-22-24(23-33(49-2)35(32)50-3)21-31(44-37(45)26-13-8-5-9-14-26)38(46)42-27-17-19-28(20-18-27)51-36(25-11-6-4-7-12-25)39(47)43-30-16-10-15-29(40)34(30)41/h4-23,36H,1-3H3,(H,42,46)(H,43,47)(H,44,45)/b31-21-.

What are the key properties of N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 742.68 g/mol, XLogP of 8.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).