N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H35N3O5S — CID 19307563

About N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307563) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307563
• Molecular Formula: C39H35N3O5S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.23
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)c2)c1OC
• InChI: InChI=1S/C39H35N3O5S/c1-26-14-10-11-22-32(26)41-39(45)36(27-15-6-4-7-16-27)48-31-21-13-20-30(25-31)40-38(44)33(42-37(43)28-17-8-5-9-18-28)24-29-19-12-23-34(46-2)35(29)47-3/h4-25,36H,1-3H3,(H,40,44)(H,41,45)(H,42,43)/b33-24+
• InChIKey: MKLZEKGDLXAJET-IWBSIUBASA-N
• XLogP: 7.89
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307563) is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)c2)c1OC.

What is the InChIKey of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MKLZEKGDLXAJET-IWBSIUBASA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-26-14-10-11-22-32(26)41-39(45)36(27-15-6-4-7-16-27)48-31-21-13-20-30(25-31)40-38(44)33(42-37(43)28-17-8-5-9-18-28)24-29-19-12-23-34(46-2)35(29)47-3/h4-25,36H,1-3H3,(H,40,44)(H,41,45)(H,42,43)/b33-24+.

What are the key properties of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 657.79 g/mol, XLogP of 7.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).