N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H31Cl2N3O5S — CID 21386171

About N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386171) has the molecular formula C38H31Cl2N3O5S and a molecular weight of 712.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21386171
• Molecular Formula: C38H31Cl2N3O5S
• Molecular Weight: 712.66 g/mol
• Exact Mass: 711.14
• IUPAC Name: N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3)cc2)cc1OC
• InChI: InChI=1S/C38H31Cl2N3O5S/c1-47-33-20-13-24(22-34(33)48-2)21-32(43-36(44)26-11-7-4-8-12-26)37(45)41-28-15-17-29(18-16-28)49-35(25-9-5-3-6-10-25)38(46)42-31-23-27(39)14-19-30(31)40/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b32-21-
• InChIKey: MQTJQPQQCVAJCK-QXPFVDMISA-N
• XLogP: 8.89
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.66
LogP ≤ 5	8.89
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-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21386171) is N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3)cc2)cc1OC.

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

The InChIKey is MQTJQPQQCVAJCK-QXPFVDMISA-N. The full InChI is InChI=1S/C38H31Cl2N3O5S/c1-47-33-20-13-24(22-34(33)48-2)21-32(43-36(44)26-11-7-4-8-12-26)37(45)41-28-15-17-29(18-16-28)49-35(25-9-5-3-6-10-25)38(46)42-31-23-27(39)14-19-30(31)40/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b32-21-.

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

N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 712.66 g/mol, XLogP of 8.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).