N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C35H31N3O6S — CID 19300420

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300420) has the molecular formula C35H31N3O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19300420
• Molecular Formula: C35H31N3O6S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.19
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCCCN3C(=O)c4ccccc4C3=O)c2)c(OC)c1
• InChI: InChI=1S/C35H31N3O6S/c1-43-26-17-16-24(31(22-26)44-2)20-30(37-32(39)23-10-4-3-5-11-23)33(40)36-25-12-8-13-27(21-25)45-19-9-18-38-34(41)28-14-6-7-15-29(28)35(38)42/h3-8,10-17,20-22H,9,18-19H2,1-2H3,(H,36,40)(H,37,39)/b30-20+
• InChIKey: OMNNFVDMSPLPDX-TWKHWXDSSA-N
• XLogP: 5.89
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19300420) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCCCN3C(=O)c4ccccc4C3=O)c2)c(OC)c1.

What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OMNNFVDMSPLPDX-TWKHWXDSSA-N. The full InChI is InChI=1S/C35H31N3O6S/c1-43-26-17-16-24(31(22-26)44-2)20-30(37-32(39)23-10-4-3-5-11-23)33(40)36-25-12-8-13-27(21-25)45-19-9-18-38-34(41)28-14-6-7-15-29(28)35(38)42/h3-8,10-17,20-22H,9,18-19H2,1-2H3,(H,36,40)(H,37,39)/b30-20+.

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 621.72 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).