diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C28H26FNO5S3 — CID 3096510

IUPACdiethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)S1
InChIInChI=1S/C28H26FNO5S3/c1-6-34-25(32)21-22(26(33)35-7-2)38-27(37-21)20-18-13-15(3)11-12-19(18)30(28(4,5)23(20)36)24(31)16-9-8-10-17(29)14-16/h8-14H,6-7H2,1-5H3
InChIKeyLAKXCQPATRFISJ-UHFFFAOYSA-N
MW571.72 g/mol
LogP6.43
Rot. Bonds5

About diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3096510) has the molecular formula C28H26FNO5S3 and a molecular weight of 571.72 g/mol. Its IUPAC name is diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3096510
Molecular FormulaC28H26FNO5S3
Molecular Weight571.72 g/mol
Exact Mass571.10
IUPAC Namediethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)S1
InChIInChI=1S/C28H26FNO5S3/c1-6-34-25(32)21-22(26(33)35-7-2)38-27(37-21)20-18-13-15(3)11-12-19(18)30(28(4,5)23(20)36)24(31)16-9-8-10-17(29)14-16/h8-14H,6-7H2,1-5H3
InChIKeyLAKXCQPATRFISJ-UHFFFAOYSA-N
XLogP6.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.43
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

ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 6275110
diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3897266
diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840363
dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2847863
dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2865976
diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2862624
dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5186906
dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840842
dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2859967
ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4218985
ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 2066890
ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3363015

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3096510) is diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)S1.
What is the InChIKey of diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is LAKXCQPATRFISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5S3/c1-6-34-25(32)21-22(26(33)35-7-2)38-27(37-21)20-18-13-15(3)11-12-19(18)30(28(4,5)23(20)36)24(31)16-9-8-10-17(29)14-16/h8-14H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 571.72 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3096510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).