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

C25H20FNO5S3 — CID 2839758

IUPACdimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-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(=O)c3ccccc3F)c3ccccc32)S1
InChIInChI=1S/C25H20FNO5S3/c1-25(2)20(33)17(24-34-18(22(29)31-3)19(35-24)23(30)32-4)14-10-6-8-12-16(14)27(25)21(28)13-9-5-7-11-15(13)26/h5-12H,1-4H3
InChIKeyGQJDPONIWQVBEN-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.34
Rot. Bonds3

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

dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2839758) has the molecular formula C25H20FNO5S3 and a molecular weight of 529.64 g/mol. Its IUPAC name is dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2839758
Molecular FormulaC25H20FNO5S3
Molecular Weight529.64 g/mol
Exact Mass529.05
IUPAC Namedimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-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(=O)c3ccccc3F)c3ccccc32)S1
InChIInChI=1S/C25H20FNO5S3/c1-25(2)20(33)17(24-34-18(22(29)31-3)19(35-24)23(30)32-4)14-10-6-8-12-16(14)27(25)21(28)13-9-5-7-11-15(13)26/h5-12H,1-4H3
InChIKeyGQJDPONIWQVBEN-UHFFFAOYSA-N
XLogP5.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.34
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-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2839758) is dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-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(=O)c3ccccc3F)c3ccccc32)S1.
What is the InChIKey of dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is GQJDPONIWQVBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5S3/c1-25(2)20(33)17(24-34-18(22(29)31-3)19(35-24)23(30)32-4)14-10-6-8-12-16(14)27(25)21(28)13-9-5-7-11-15(13)26/h5-12H,1-4H3.
What are the key properties of dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2839758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).