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

C40H36N4O8S — CID 22190373

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

N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190373) has the molecular formula C40H36N4O8S and a molecular weight of 732.82 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-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-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190373
• Molecular Formula: C40H36N4O8S
• Molecular Weight: 732.82 g/mol
• Exact Mass: 732.23
• IUPAC Name: N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-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)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1
• InChI: InChI=1S/C40H36N4O8S/c1-25-15-18-30(44(48)49)23-32(25)42-40(47)37(26-11-7-5-8-12-26)53-31-19-16-29(17-20-31)41-39(46)33(43-38(45)27-13-9-6-10-14-27)21-28-22-35(51-3)36(52-4)24-34(28)50-2/h5-24,37H,1-4H3,(H,41,46)(H,42,47)(H,43,45)/b33-21-
• InChIKey: XZQGDFYICHWXTR-HWIUFGAZSA-N
• XLogP: 7.81
• TPSA: 158.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.82
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-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-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190373) is N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-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-(2-methyl-5-nitroanilino)-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-(2-methyl-5-nitroanilino)-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)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1.

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

The InChIKey is XZQGDFYICHWXTR-HWIUFGAZSA-N. The full InChI is InChI=1S/C40H36N4O8S/c1-25-15-18-30(44(48)49)23-32(25)42-40(47)37(26-11-7-5-8-12-26)53-31-19-16-29(17-20-31)41-39(46)33(43-38(45)27-13-9-6-10-14-27)21-28-22-35(51-3)36(52-4)24-34(28)50-2/h5-24,37H,1-4H3,(H,41,46)(H,42,47)(H,43,45)/b33-21-.

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

N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 732.82 g/mol, XLogP of 7.81, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).