dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C22H20F3NO5S3 — CID 3117916

IUPACdimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3cc(C)c(C)cc32)S1
InChIInChI=1S/C22H20F3NO5S3/c1-9-7-11-12(8-10(9)2)26(20(29)22(23,24)25)21(3,4)16(32)13(11)19-33-14(17(27)30-5)15(34-19)18(28)31-6/h7-8H,1-6H3
InChIKeyFFWYYWHKQUUOPQ-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.07
Rot. Bonds2

About dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3117916) has the molecular formula C22H20F3NO5S3 and a molecular weight of 531.60 g/mol. Its IUPAC name is dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3117916
Molecular FormulaC22H20F3NO5S3
Molecular Weight531.60 g/mol
Exact Mass531.05
IUPAC Namedimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3cc(C)c(C)cc32)S1
InChIInChI=1S/C22H20F3NO5S3/c1-9-7-11-12(8-10(9)2)26(20(29)22(23,24)25)21(3,4)16(32)13(11)19-33-14(17(27)30-5)15(34-19)18(28)31-6/h7-8H,1-6H3
InChIKeyFFWYYWHKQUUOPQ-UHFFFAOYSA-N
XLogP5.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.07
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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Related Compounds

dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 4201456
dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2847863
dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3473994
dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2859967
dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 40839022
dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2839881
dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5186906
2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1105469
dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2860922
dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2865976
dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2839758
methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3364332

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3117916) is dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-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)C(F)(F)F)c3cc(C)c(C)cc32)S1.
What is the InChIKey of dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is FFWYYWHKQUUOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5S3/c1-9-7-11-12(8-10(9)2)26(20(29)22(23,24)25)21(3,4)16(32)13(11)19-33-14(17(27)30-5)15(34-19)18(28)31-6/h7-8H,1-6H3.
What are the key properties of dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 531.60 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3117916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).