dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate

C19H12N2O5S3 — CID 11385240

IUPACdimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=Cc2sc(C=O)c3nc4ccccc4nc23)S1
InChIInChI=1S/C19H12N2O5S3/c1-25-18(23)16-17(19(24)26-2)29-13(28-16)7-11-14-15(12(8-22)27-11)21-10-6-4-3-5-9(10)20-14/h3-8H,1-2H3
InChIKeyLHQUOYPQTYZBRG-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.99
Rot. Bonds4

About dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11385240) has the molecular formula C19H12N2O5S3 and a molecular weight of 444.52 g/mol. Its IUPAC name is dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID11385240
Molecular FormulaC19H12N2O5S3
Molecular Weight444.52 g/mol
Exact Mass443.99
IUPAC Namedimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=Cc2sc(C=O)c3nc4ccccc4nc23)S1
InChIInChI=1S/C19H12N2O5S3/c1-25-18(23)16-17(19(24)26-2)29-13(28-16)7-11-14-15(12(8-22)27-11)21-10-6-4-3-5-9(10)20-14/h3-8H,1-2H3
InChIKeyLHQUOYPQTYZBRG-UHFFFAOYSA-N
XLogP3.99
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Thieno[3,4-b]quinoxaline-1,3-dicarbaldehyde
CID 10586230
Dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11763649

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 11385240) is dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=Cc2sc(C=O)c3nc4ccccc4nc23)S1.
What is the InChIKey of dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is LHQUOYPQTYZBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5S3/c1-25-18(23)16-17(19(24)26-2)29-13(28-16)7-11-14-15(12(8-22)27-11)21-10-6-4-3-5-9(10)20-14/h3-8H,1-2H3.
What are the key properties of dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 444.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-formylthieno[3,4-b]quinoxalin-1-yl)methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11385240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).