N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H35N3O5S — CID 19300389

About N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19300389) 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-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19300389
• Molecular Formula: C39H35N3O5S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.23
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)N(c3ccccc3)c3ccccc3)c2)c1OC
• InChI: InChI=1S/C39H35N3O5S/c1-27(39(45)42(31-19-9-5-10-20-31)32-21-11-6-12-22-32)48-33-23-14-18-30(26-33)40-38(44)34(41-37(43)28-15-7-4-8-16-28)25-29-17-13-24-35(46-2)36(29)47-3/h4-27H,1-3H3,(H,40,44)(H,41,43)/b34-25+
• InChIKey: OUGBHBYNQIPIRH-YQCHCMBFSA-N
• XLogP: 7.96
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• 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	7.96
H-Bond Donors ≤ 5	2
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-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19300389) is N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

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

What is the InChIKey of N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is OUGBHBYNQIPIRH-YQCHCMBFSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-27(39(45)42(31-19-9-5-10-20-31)32-21-11-6-12-22-32)48-33-23-14-18-30(26-33)40-38(44)34(41-37(43)28-15-7-4-8-16-28)25-29-17-13-24-35(46-2)36(29)47-3/h4-27H,1-3H3,(H,40,44)(H,41,43)/b34-25+.

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 657.79 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).