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

C34H32ClN3O7S — CID 22190313

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

N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190313) has the molecular formula C34H32ClN3O7S and a molecular weight of 662.16 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190313
• Molecular Formula: C34H32ClN3O7S
• Molecular Weight: 662.16 g/mol
• Exact Mass: 661.16
• IUPAC Name: N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]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(SCC(=O)Nc2cc(Cl)ccc2OC)cc1
• InChI: InChI=1S/C34H32ClN3O7S/c1-42-28-15-10-23(35)18-26(28)37-32(39)20-46-25-13-11-24(12-14-25)36-34(41)27(38-33(40)21-8-6-5-7-9-21)16-22-17-30(44-3)31(45-4)19-29(22)43-2/h5-19H,20H2,1-4H3,(H,36,41)(H,37,39)(H,38,40)/b27-16-
• InChIKey: FAUHSAMXYYUMGL-YUMHPJSZSA-N
• XLogP: 6.51
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.16
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190313) is N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]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-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]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(SCC(=O)Nc2cc(Cl)ccc2OC)cc1.

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

The InChIKey is FAUHSAMXYYUMGL-YUMHPJSZSA-N. The full InChI is InChI=1S/C34H32ClN3O7S/c1-42-28-15-10-23(35)18-26(28)37-32(39)20-46-25-13-11-24(12-14-25)36-34(41)27(38-33(40)21-8-6-5-7-9-21)16-22-17-30(44-3)31(45-4)19-29(22)43-2/h5-19H,20H2,1-4H3,(H,36,41)(H,37,39)(H,38,40)/b27-16-.

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

N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 662.16 g/mol, XLogP of 6.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).