N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O5S — CID 19315537

About N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315537) has the molecular formula C33H30ClN3O5S and a molecular weight of 616.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315537
• Molecular Formula: C33H30ClN3O5S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.16
• IUPAC Name: N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C33H30ClN3O5S/c1-3-30(33(41)36-27-15-8-7-14-26(27)34)43-25-13-9-12-23(19-25)35-32(40)28(37-31(39)21-10-5-4-6-11-21)18-22-16-17-24(38)20-29(22)42-2/h4-20,30,38H,3H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/b28-18+
• InChIKey: APMDXVOGQOCSPN-MTDXEUNCSA-N
• XLogP: 6.97
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
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)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315537) is N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Cl.

What is the InChIKey of N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is APMDXVOGQOCSPN-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H30ClN3O5S/c1-3-30(33(41)36-27-15-8-7-14-26(27)34)43-25-13-9-12-23(19-25)35-32(40)28(37-31(39)21-10-5-4-6-11-21)18-22-16-17-24(38)20-29(22)42-2/h4-20,30,38H,3H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/b28-18+.

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

N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 616.14 g/mol, XLogP of 6.97, 11 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-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).