dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C19H19NO4S3 — CID 2839880

IUPACdimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1
InChIInChI=1S/C19H19NO4S3/c1-9-6-7-10-11(8-9)20-19(2,3)15(25)12(10)18-26-13(16(21)23-4)14(27-18)17(22)24-5/h6-8,20H,1-5H3
InChIKeyZHSACTUCBYWYBC-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.28
Rot. Bonds2

About dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2839880) has the molecular formula C19H19NO4S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2839880
Molecular FormulaC19H19NO4S3
Molecular Weight421.57 g/mol
Exact Mass421.05
IUPAC Namedimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1
InChIInChI=1S/C19H19NO4S3/c1-9-6-7-10-11(8-9)20-19(2,3)15(25)12(10)18-26-13(16(21)23-4)14(27-18)17(22)24-5/h6-8,20H,1-5H3
InChIKeyZHSACTUCBYWYBC-UHFFFAOYSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
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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Related Compounds

Dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3125474
2-(1-Butyryl-2,2-dimethyl-3-thioxo-2,3-dihydro-1H-quinolin-4-ylidene)-[1,3]dithiole-4,5-dicarboxylic acid dimethyl ester
CID 3125473
Dimethyl 2-[2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840223
dimethyl 2-(2,2-dimethyl-1-(2-methylbutanoyl)-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 4271646
Dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3127088
dimethyl 2-(2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2840540
ethyl (2Z)-5-phenyl-2-(2,2,6,7-tetramethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate
CID 1732819
Dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2843963
diethyl 2-(1-acetyl-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2874253
dimethyl 2-[(3Z)-3-[(4-fluorobenzyl)imino]-2,2-dimethyl-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3096535
diethyl 2-(2,2,7-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2835242
diethyl 2-(2,2,6-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2835245

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2839880) is dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1.
What is the InChIKey of dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ZHSACTUCBYWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S3/c1-9-6-7-10-11(8-9)20-19(2,3)15(25)12(10)18-26-13(16(21)23-4)14(27-18)17(22)24-5/h6-8,20H,1-5H3.
What are the key properties of dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 421.57 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2839880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).