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

C24H22N2O7S3 — CID 2858073

IUPACdimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)S1
InChIInChI=1S/C24H22N2O7S3/c1-24(2)20(34)17(23-35-18(21(30)32-3)19(36-23)22(31)33-4)12-7-5-6-8-13(12)26(24)16(29)11-25-14(27)9-10-15(25)28/h5-8H,9-11H2,1-4H3
InChIKeyCUUNGZJUKKGJEA-UHFFFAOYSA-N
MW546.65 g/mol
LogP3.04
Rot. Bonds4

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

dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2858073) has the molecular formula C24H22N2O7S3 and a molecular weight of 546.65 g/mol. Its IUPAC name is dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-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]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2858073
Molecular FormulaC24H22N2O7S3
Molecular Weight546.65 g/mol
Exact Mass546.06
IUPAC Namedimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)S1
InChIInChI=1S/C24H22N2O7S3/c1-24(2)20(34)17(23-35-18(21(30)32-3)19(36-23)22(31)33-4)12-7-5-6-8-13(12)26(24)16(29)11-25-14(27)9-10-15(25)28/h5-8H,9-11H2,1-4H3
InChIKeyCUUNGZJUKKGJEA-UHFFFAOYSA-N
XLogP3.04
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-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]-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]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2858073) is dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-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]-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]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)S1.
What is the InChIKey of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is CUUNGZJUKKGJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S3/c1-24(2)20(34)17(23-35-18(21(30)32-3)19(36-23)22(31)33-4)12-7-5-6-8-13(12)26(24)16(29)11-25-14(27)9-10-15(25)28/h5-8H,9-11H2,1-4H3.
What are the key properties of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 546.65 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2858073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).