dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C20H21NO4S3 — CID 2871786

IUPACdimethyl 2-(1,2,2,6-tetramethyl-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)c3ccc(C)cc32)S1
InChIInChI=1S/C20H21NO4S3/c1-10-7-8-12-11(9-10)13(16(26)20(2,3)21(12)4)19-27-14(17(22)24-5)15(28-19)18(23)25-6/h7-9H,1-6H3
InChIKeyDBQWLNUEQQKHKQ-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.30
Rot. Bonds2

About dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2871786) has the molecular formula C20H21NO4S3 and a molecular weight of 435.59 g/mol. Its IUPAC name is dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2871786
Molecular FormulaC20H21NO4S3
Molecular Weight435.59 g/mol
Exact Mass435.06
IUPAC Namedimethyl 2-(1,2,2,6-tetramethyl-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)c3ccc(C)cc32)S1
InChIInChI=1S/C20H21NO4S3/c1-10-7-8-12-11(9-10)13(16(26)20(2,3)21(12)4)19-27-14(17(22)24-5)15(28-19)18(23)25-6/h7-9H,1-6H3
InChIKeyDBQWLNUEQQKHKQ-UHFFFAOYSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2871786) is dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(1,2,2,6-tetramethyl-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)c3ccc(C)cc32)S1.
What is the InChIKey of dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is DBQWLNUEQQKHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S3/c1-10-7-8-12-11(9-10)13(16(26)20(2,3)21(12)4)19-27-14(17(22)24-5)15(28-19)18(23)25-6/h7-9H,1-6H3.
What are the key properties of dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 435.59 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,2,2,6-tetramethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2871786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).