N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C33H27N3O6S — CID 22783973

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783973) has the molecular formula C33H27N3O6S and a molecular weight of 593.66 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22783973
• Molecular Formula: C33H27N3O6S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.16
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)c1
• InChI: InChI=1S/C33H27N3O6S/c1-41-24-14-17-29(42-2)22(18-24)19-28(35-30(37)21-8-4-3-5-9-21)31(38)34-23-12-15-25(16-13-23)43-20-36-32(39)26-10-6-7-11-27(26)33(36)40/h3-19H,20H2,1-2H3,(H,34,38)(H,35,37)/b28-19-
• InChIKey: FFQMYPFJDWKSDW-USHMODERSA-N
• XLogP: 5.46
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783973) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCN3C(=O)c4ccccc4C3=O)cc2)c1.

What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FFQMYPFJDWKSDW-USHMODERSA-N. The full InChI is InChI=1S/C33H27N3O6S/c1-41-24-14-17-29(42-2)22(18-24)19-28(35-30(37)21-8-4-3-5-9-21)31(38)34-23-12-15-25(16-13-23)43-20-36-32(39)26-10-6-7-11-27(26)33(36)40/h3-19H,20H2,1-2H3,(H,34,38)(H,35,37)/b28-19-.

What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 593.66 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).