N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C39H31N3O4S — CID 22784296

About N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784296) has the molecular formula C39H31N3O4S and a molecular weight of 637.76 g/mol. Its IUPAC name is N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22784296
• Molecular Formula: C39H31N3O4S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.20
• IUPAC Name: N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H31N3O4S/c43-36(30-12-5-2-6-13-30)41-35(26-27-16-18-29(19-17-27)28-10-3-1-4-11-28)37(44)40-31-20-22-32(23-21-31)47-25-9-24-42-38(45)33-14-7-8-15-34(33)39(42)46/h1-8,10-23,26H,9,24-25H2,(H,40,44)(H,41,43)/b35-26-
• InChIKey: ODANDCSAMRVQDF-JYUHDHNASA-N
• XLogP: 7.54
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 22784296) is N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is ODANDCSAMRVQDF-JYUHDHNASA-N. The full InChI is InChI=1S/C39H31N3O4S/c43-36(30-12-5-2-6-13-30)41-35(26-27-16-18-29(19-17-27)28-10-3-1-4-11-28)37(44)40-31-20-22-32(23-21-31)47-25-9-24-42-38(45)33-14-7-8-15-34(33)39(42)46/h1-8,10-23,26H,9,24-25H2,(H,40,44)(H,41,43)/b35-26-.

What are the key properties of N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 637.76 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).