ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

C34H28N2O5S3 — CID 3873805

About ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 3873805) has the molecular formula C34H28N2O5S3 and a molecular weight of 640.81 g/mol. Its IUPAC name is ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
• PubChem CID: 3873805
• Molecular Formula: C34H28N2O5S3
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.12
• IUPAC Name: ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3c(C)cccc32)S1
• InChI: InChI=1S/C34H28N2O5S3/c1-5-41-32(40)28-27(20-13-7-6-8-14-20)43-33(44-28)25-23-17-11-12-19(2)26(23)36(34(3,4)29(25)42)24(37)18-35-30(38)21-15-9-10-16-22(21)31(35)39/h6-17H,5,18H2,1-4H3
• InChIKey: FZRWCSRYZOLZKM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 83.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

The IUPAC name of ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (CID 3873805) is ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.

What is the SMILES notation for ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

The canonical SMILES for ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3c(C)cccc32)S1.

What is the InChIKey of ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

The InChIKey is FZRWCSRYZOLZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O5S3/c1-5-41-32(40)28-27(20-13-7-6-8-14-20)43-33(44-28)25-23-17-11-12-19(2)26(23)36(34(3,4)29(25)42)24(37)18-35-30(38)21-15-9-10-16-22(21)31(35)39/h6-17H,5,18H2,1-4H3.

What are the key properties of ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 3873805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).