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

C34H29N3O6S — CID 22783975

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

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783975) has the molecular formula C34H29N3O6S and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22783975
• Molecular Formula: C34H29N3O6S
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.18
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCCN3C(=O)c4ccccc4C3=O)cc2)c1
• InChI: InChI=1S/C34H29N3O6S/c1-42-25-14-17-30(43-2)23(20-25)21-29(36-31(38)22-8-4-3-5-9-22)32(39)35-24-12-15-26(16-13-24)44-19-18-37-33(40)27-10-6-7-11-28(27)34(37)41/h3-17,20-21H,18-19H2,1-2H3,(H,35,39)(H,36,38)/b29-21-
• InChIKey: CBDQGQYCYVZQMO-ANYBSYGZSA-N
• XLogP: 5.50
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	5.50
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-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783975) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCCN3C(=O)c4ccccc4C3=O)cc2)c1.

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

The InChIKey is CBDQGQYCYVZQMO-ANYBSYGZSA-N. The full InChI is InChI=1S/C34H29N3O6S/c1-42-25-14-17-30(43-2)23(20-25)21-29(36-31(38)22-8-4-3-5-9-22)32(39)35-24-12-15-26(16-13-24)44-19-18-37-33(40)27-10-6-7-11-28(27)34(37)41/h3-17,20-21H,18-19H2,1-2H3,(H,35,39)(H,36,38)/b29-21-.

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

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 607.69 g/mol, XLogP of 5.50, 11 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-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).