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

C40H37N3O6S — CID 22784409

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784409) has the molecular formula C40H37N3O6S and a molecular weight of 687.82 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22784409
• Molecular Formula: C40H37N3O6S
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.24
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)N(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C40H37N3O6S/c1-27(40(46)43(31-16-10-6-11-17-31)32-18-12-7-13-19-32)50-33-22-20-30(21-23-33)41-39(45)34(42-38(44)29-14-8-5-9-15-29)24-28-25-35(47-2)37(49-4)36(26-28)48-3/h5-27H,1-4H3,(H,41,45)(H,42,44)/b34-24-
• InChIKey: NYWZZOJTAUZCKJ-BCJTWVECSA-N
• XLogP: 7.97
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22784409) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)N(c3ccccc3)c3ccccc3)cc2)cc(OC)c1OC.

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

The InChIKey is NYWZZOJTAUZCKJ-BCJTWVECSA-N. The full InChI is InChI=1S/C40H37N3O6S/c1-27(40(46)43(31-16-10-6-11-17-31)32-18-12-7-13-19-32)50-33-22-20-30(21-23-33)41-39(45)34(42-38(44)29-14-8-5-9-15-29)24-28-25-35(47-2)37(49-4)36(26-28)48-3/h5-27H,1-4H3,(H,41,45)(H,42,44)/b34-24-.

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 687.82 g/mol, XLogP of 7.97, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).