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

C35H25N3O4S — CID 19300715

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

N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300715) has the molecular formula C35H25N3O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19300715
• Molecular Formula: C35H25N3O4S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.16
• IUPAC Name: N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SCN2C(=O)c3ccccc3C2=O)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C35H25N3O4S/c39-32(24-11-2-1-3-12-24)37-31(20-25-14-8-13-23-10-4-5-17-28(23)25)33(40)36-26-15-9-16-27(21-26)43-22-38-34(41)29-18-6-7-19-30(29)35(38)42/h1-21H,22H2,(H,36,40)(H,37,39)/b31-20-
• InChIKey: FUMMCFDYEHXBIP-GTWSWNCMSA-N
• XLogP: 6.60
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19300715) is N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCN2C(=O)c3ccccc3C2=O)c1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1.

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

The InChIKey is FUMMCFDYEHXBIP-GTWSWNCMSA-N. The full InChI is InChI=1S/C35H25N3O4S/c39-32(24-11-2-1-3-12-24)37-31(20-25-14-8-13-23-10-4-5-17-28(23)25)33(40)36-26-15-9-16-27(21-26)43-22-38-34(41)29-18-6-7-19-30(29)35(38)42/h1-21H,22H2,(H,36,40)(H,37,39)/b31-20-.

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

N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 583.67 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).