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

C40H36ClN3O6S — CID 22190334

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

N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190334) has the molecular formula C40H36ClN3O6S and a molecular weight of 722.26 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190334
• Molecular Formula: C40H36ClN3O6S
• Molecular Weight: 722.26 g/mol
• Exact Mass: 721.20
• IUPAC Name: N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1
• InChI: InChI=1S/C40H36ClN3O6S/c1-25-31(41)16-11-17-32(25)43-40(47)37(26-12-7-5-8-13-26)51-30-20-18-29(19-21-30)42-39(46)33(44-38(45)27-14-9-6-10-15-27)22-28-23-35(49-3)36(50-4)24-34(28)48-2/h5-24,37H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b33-22-
• InChIKey: RXXZVZFZIXXCMM-NVMPUMLXSA-N
• XLogP: 8.56
• 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	722.26
LogP ≤ 5	8.56
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-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190334) is N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1.

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

The InChIKey is RXXZVZFZIXXCMM-NVMPUMLXSA-N. The full InChI is InChI=1S/C40H36ClN3O6S/c1-25-31(41)16-11-17-32(25)43-40(47)37(26-12-7-5-8-13-26)51-30-20-18-29(19-21-30)42-39(46)33(44-38(45)27-14-9-6-10-15-27)22-28-23-35(49-3)36(50-4)24-34(28)48-2/h5-24,37H,1-4H3,(H,42,46)(H,43,47)(H,44,45)/b33-22-.

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

N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 722.26 g/mol, XLogP of 8.56, 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-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).