N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C36H37ClN4O5S — CID 19308652

About N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308652) has the molecular formula C36H37ClN4O5S and a molecular weight of 673.24 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308652
• Molecular Formula: C36H37ClN4O5S
• Molecular Weight: 673.24 g/mol
• Exact Mass: 672.22
• IUPAC Name: N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-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)Nc1cc(Cl)c(OC)cc1OC
• InChI: InChI=1S/C36H37ClN4O5S/c1-6-33(36(44)39-29-21-28(37)31(45-4)22-32(29)46-5)47-27-14-10-13-25(20-27)38-35(43)30(40-34(42)24-11-8-7-9-12-24)19-23-15-17-26(18-16-23)41(2)3/h7-22,33H,6H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/b30-19+
• InChIKey: RKKXACDWWGQYLM-NDZAJKAJSA-N
• XLogP: 7.34
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.24
LogP ≤ 5	7.34
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-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 19308652) is N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-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-(5-chloro-2,4-dimethoxyanilino)-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)Nc1cc(Cl)c(OC)cc1OC.

What is the InChIKey of N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RKKXACDWWGQYLM-NDZAJKAJSA-N. The full InChI is InChI=1S/C36H37ClN4O5S/c1-6-33(36(44)39-29-21-28(37)31(45-4)22-32(29)46-5)47-27-14-10-13-25(20-27)38-35(43)30(40-34(42)24-11-8-7-9-12-24)19-23-15-17-26(18-16-23)41(2)3/h7-22,33H,6H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/b30-19+.

What are the key properties of N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 673.24 g/mol, XLogP of 7.34, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).