N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O5S — CID 19308269

About N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308269) has the molecular formula C33H30ClN3O5S and a molecular weight of 616.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308269
• Molecular Formula: C33H30ClN3O5S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.16
• IUPAC Name: N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cccc(Cl)c3C)c2)cc1OC
• InChI: InChI=1S/C33H30ClN3O5S/c1-21-26(34)13-8-14-27(21)36-31(38)20-43-25-12-7-11-24(19-25)35-33(40)28(37-32(39)23-9-5-4-6-10-23)17-22-15-16-29(41-2)30(18-22)42-3/h4-19H,20H2,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b28-17+
• InChIKey: LSBKFZDKHNNMSU-OGLMXYFKSA-N
• XLogP: 6.81
• 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	616.14
LogP ≤ 5	6.81
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-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308269) is N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cccc(Cl)c3C)c2)cc1OC.

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

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

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

N-[(E)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 616.14 g/mol, XLogP of 6.81, 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-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).