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

C40H37N3O6S — CID 22190559

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

N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190559) has the molecular formula C40H37N3O6S and a molecular weight of 687.82 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-methylanilino)-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-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190559
• Molecular Formula: C40H37N3O6S
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.24
• IUPAC Name: N-[(Z)-3-[4-[2-(3-methylanilino)-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(C)c3)c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C40H37N3O6S/c1-26-12-11-17-31(22-26)42-40(46)37(28-13-7-5-8-14-28)50-32-20-18-30(19-21-32)41-39(45)33(43-38(44)29-15-9-6-10-16-29)23-27-24-34(47-2)36(49-4)35(25-27)48-3/h5-25,37H,1-4H3,(H,41,45)(H,42,46)(H,43,44)/b33-23-
• InChIKey: BZJMUJBNIYDNSQ-SNCSUOKWSA-N
• XLogP: 7.90
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	7.90
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-(3-methylanilino)-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-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190559) is N-[(Z)-3-[4-[2-(3-methylanilino)-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-(3-methylanilino)-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-(3-methylanilino)-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(C)c3)c3ccccc3)cc2)cc(OC)c1OC.

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

The InChIKey is BZJMUJBNIYDNSQ-SNCSUOKWSA-N. The full InChI is InChI=1S/C40H37N3O6S/c1-26-12-11-17-31(22-26)42-40(46)37(28-13-7-5-8-14-28)50-32-20-18-30(19-21-32)41-39(45)33(43-38(44)29-15-9-6-10-16-29)23-27-24-34(47-2)36(49-4)35(25-27)48-3/h5-25,37H,1-4H3,(H,41,45)(H,42,46)(H,43,44)/b33-23-.

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

N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 687.82 g/mol, XLogP of 7.90, 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-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).