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

C18H17NO4S3 — CID 2840540

IUPACdimethyl 2-(2,2-dimethyl-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)Nc3ccccc32)S1
InChIInChI=1S/C18H17NO4S3/c1-18(2)14(24)11(9-7-5-6-8-10(9)19-18)17-25-12(15(20)22-3)13(26-17)16(21)23-4/h5-8,19H,1-4H3
InChIKeyFMAFPBCYNPALIA-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.97
Rot. Bonds2

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

dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2840540) has the molecular formula C18H17NO4S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2840540
Molecular FormulaC18H17NO4S3
Molecular Weight407.54 g/mol
Exact Mass407.03
IUPAC Namedimethyl 2-(2,2-dimethyl-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)Nc3ccccc32)S1
InChIInChI=1S/C18H17NO4S3/c1-18(2)14(24)11(9-7-5-6-8-10(9)19-18)17-25-12(15(20)22-3)13(26-17)16(21)23-4/h5-8,19H,1-4H3
InChIKeyFMAFPBCYNPALIA-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.97
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-(2,2,7-trimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2839880
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
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-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2840540) is dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2,2-dimethyl-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)Nc3ccccc32)S1.
What is the InChIKey of dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is FMAFPBCYNPALIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S3/c1-18(2)14(24)11(9-7-5-6-8-10(9)19-18)17-25-12(15(20)22-3)13(26-17)16(21)23-4/h5-8,19H,1-4H3.
What are the key properties of dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 407.54 g/mol, XLogP of 3.97, 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-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2840540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).