N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C40H37N3O5S — CID 19300413

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19300413) has the molecular formula C40H37N3O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19300413
• Molecular Formula: C40H37N3O5S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.25
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H37N3O5S/c1-4-37(40(46)43(31-18-10-6-11-19-31)32-20-12-7-13-21-32)49-34-22-14-17-30(26-34)41-39(45)35(42-38(44)28-15-8-5-9-16-28)25-29-23-24-33(47-2)27-36(29)48-3/h5-27,37H,4H2,1-3H3,(H,41,45)(H,42,44)/b35-25+
• InChIKey: SMSAJMXABAIHGC-KVQDIILNSA-N
• XLogP: 8.35
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	8.35
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-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19300413) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)N(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is SMSAJMXABAIHGC-KVQDIILNSA-N. The full InChI is InChI=1S/C40H37N3O5S/c1-4-37(40(46)43(31-18-10-6-11-19-31)32-20-12-7-13-21-32)49-34-22-14-17-30(26-34)41-39(45)35(42-38(44)28-15-8-5-9-16-28)25-29-23-24-33(47-2)27-36(29)48-3/h5-27,37H,4H2,1-3H3,(H,41,45)(H,42,44)/b35-25+.

What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 671.82 g/mol, XLogP of 8.35, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).