N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C35H36N4O5S — CID 21386262

About N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386262) has the molecular formula C35H36N4O5S and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21386262
• Molecular Formula: C35H36N4O5S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.24
• IUPAC Name: N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1
• InChI: InChI=1S/C35H36N4O5S/c1-23(33(40)37-30-20-17-28(43-4)22-32(30)44-5)45-29-18-13-26(14-19-29)36-35(42)31(38-34(41)25-9-7-6-8-10-25)21-24-11-15-27(16-12-24)39(2)3/h6-23H,1-5H3,(H,36,42)(H,37,40)(H,38,41)/b31-21-
• InChIKey: PDCRRXBTUHRFFF-YQYKVWLJSA-N
• XLogP: 6.30
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 21386262) is N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1.

What is the InChIKey of N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PDCRRXBTUHRFFF-YQYKVWLJSA-N. The full InChI is InChI=1S/C35H36N4O5S/c1-23(33(40)37-30-20-17-28(43-4)22-32(30)44-5)45-29-18-13-26(14-19-29)36-35(42)31(38-34(41)25-9-7-6-8-10-25)21-24-11-15-27(16-12-24)39(2)3/h6-23H,1-5H3,(H,36,42)(H,37,40)(H,38,41)/b31-21-.

What are the key properties of N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 624.76 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).