N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30BrN3O5S — CID 19307615

About N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307615) has the molecular formula C33H30BrN3O5S and a molecular weight of 660.59 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307615
• Molecular Formula: C33H30BrN3O5S
• Molecular Weight: 660.59 g/mol
• Exact Mass: 659.11
• IUPAC Name: N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3)c2)c(OC)c1
• InChI: InChI=1S/C33H30BrN3O5S/c1-21(31(38)35-25-15-13-24(34)14-16-25)43-28-11-7-10-26(19-28)36-33(40)29(37-32(39)22-8-5-4-6-9-22)18-23-12-17-27(41-2)20-30(23)42-3/h4-21H,1-3H3,(H,35,38)(H,36,40)(H,37,39)/b29-18+
• InChIKey: BZGLTPQJOKQOKY-RDRPBHBLSA-N
• XLogP: 7.00
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.59
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
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-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307615) is N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3)c2)c(OC)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BZGLTPQJOKQOKY-RDRPBHBLSA-N. The full InChI is InChI=1S/C33H30BrN3O5S/c1-21(31(38)35-25-15-13-24(34)14-16-25)43-28-11-7-10-26(19-28)36-33(40)29(37-32(39)22-8-5-4-6-9-22)18-23-12-17-27(41-2)20-30(23)42-3/h4-21H,1-3H3,(H,35,38)(H,36,40)(H,37,39)/b29-18+.

What are the key properties of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 660.59 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).