dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C26H26N2O8S3 — CID 3114375

IUPACdimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C26H26N2O8S3/c1-6-36-13-7-8-15-14(11-13)19(25-38-20(23(32)34-4)21(39-25)24(33)35-5)22(37)26(2,3)28(15)18(31)12-27-16(29)9-10-17(27)30/h7-8,11H,6,9-10,12H2,1-5H3
InChIKeyOKPAAODBFWZOEU-UHFFFAOYSA-N
MW590.70 g/mol
LogP3.44
Rot. Bonds6

About dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3114375) has the molecular formula C26H26N2O8S3 and a molecular weight of 590.70 g/mol. Its IUPAC name is dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3114375
Molecular FormulaC26H26N2O8S3
Molecular Weight590.70 g/mol
Exact Mass590.09
IUPAC Namedimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C26H26N2O8S3/c1-6-36-13-7-8-15-14(11-13)19(25-38-20(23(32)34-4)21(39-25)24(33)35-5)22(37)26(2,3)28(15)18(31)12-27-16(29)9-10-17(27)30/h7-8,11H,6,9-10,12H2,1-5H3
InChIKeyOKPAAODBFWZOEU-UHFFFAOYSA-N
XLogP3.44
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 53.44
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 dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3114375) is dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)CN1C(=O)CCC1=O.
What is the InChIKey of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is OKPAAODBFWZOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O8S3/c1-6-36-13-7-8-15-14(11-13)19(25-38-20(23(32)34-4)21(39-25)24(33)35-5)22(37)26(2,3)28(15)18(31)12-27-16(29)9-10-17(27)30/h7-8,11H,6,9-10,12H2,1-5H3.
What are the key properties of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 590.70 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3114375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).