N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C36H37N5O4S — CID 19308679

About N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308679) has the molecular formula C36H37N5O4S and a molecular weight of 635.79 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308679
• Molecular Formula: C36H37N5O4S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.26
• IUPAC Name: N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C36H37N5O4S/c1-5-33(36(45)38-28-18-16-27(17-19-28)37-24(2)42)46-31-13-9-12-29(23-31)39-35(44)32(40-34(43)26-10-7-6-8-11-26)22-25-14-20-30(21-15-25)41(3)4/h6-23,33H,5H2,1-4H3,(H,37,42)(H,38,45)(H,39,44)(H,40,43)/b32-22+
• InChIKey: KPYMQPJQWZXJSP-WEMUVCOSSA-N
• XLogP: 6.63
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 19308679) is N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(NC(C)=O)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KPYMQPJQWZXJSP-WEMUVCOSSA-N. The full InChI is InChI=1S/C36H37N5O4S/c1-5-33(36(45)38-28-18-16-27(17-19-28)37-24(2)42)46-31-13-9-12-29(23-31)39-35(44)32(40-34(43)26-10-7-6-8-11-26)22-25-14-20-30(21-15-25)41(3)4/h6-23,33H,5H2,1-4H3,(H,37,42)(H,38,45)(H,39,44)(H,40,43)/b32-22+.

What are the key properties of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 635.79 g/mol, XLogP of 6.63, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).