diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C31H28N2O8S3 — CID 4645159

IUPACdiethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3c(OC)cccc32)S1
InChIInChI=1S/C31H28N2O8S3/c1-6-40-28(37)23-24(29(38)41-7-2)44-30(43-23)21-18-13-10-14-19(39-5)22(18)33(31(3,4)25(21)42)20(34)15-32-26(35)16-11-8-9-12-17(16)27(32)36/h8-14H,6-7,15H2,1-5H3
InChIKeyXPCOFXFPWVPOKS-UHFFFAOYSA-N
MW652.77 g/mol
LogP4.97
Rot. Bonds7

About diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 4645159) has the molecular formula C31H28N2O8S3 and a molecular weight of 652.77 g/mol. Its IUPAC name is diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID4645159
Molecular FormulaC31H28N2O8S3
Molecular Weight652.77 g/mol
Exact Mass652.10
IUPAC Namediethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3c(OC)cccc32)S1
InChIInChI=1S/C31H28N2O8S3/c1-6-40-28(37)23-24(29(38)41-7-2)44-30(43-23)21-18-13-10-14-19(39-5)22(18)33(31(3,4)25(21)42)20(34)15-32-26(35)16-11-8-9-12-17(16)27(32)36/h8-14H,6-7,15H2,1-5H3
InChIKeyXPCOFXFPWVPOKS-UHFFFAOYSA-N
XLogP4.97
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 4645159) is diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3c(OC)cccc32)S1.
What is the InChIKey of diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is XPCOFXFPWVPOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O8S3/c1-6-40-28(37)23-24(29(38)41-7-2)44-30(43-23)21-18-13-10-14-19(39-5)22(18)33(31(3,4)25(21)42)20(34)15-32-26(35)16-11-8-9-12-17(16)27(32)36/h8-14H,6-7,15H2,1-5H3.
What are the key properties of diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 652.77 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 4645159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).