dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C26H22FNO5S3 — CID 2840662

IUPACdimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-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)c3cc(C)ccc32)S1
InChIInChI=1S/C26H22FNO5S3/c1-13-10-11-15-17(12-13)28(22(29)14-8-6-7-9-16(14)27)26(2,3)21(34)18(15)25-35-19(23(30)32-4)20(36-25)24(31)33-5/h6-12H,1-5H3
InChIKeyGYFFYPQOXSUGSK-UHFFFAOYSA-N
MW543.66 g/mol
LogP5.65
Rot. Bonds3

About dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2840662) has the molecular formula C26H22FNO5S3 and a molecular weight of 543.66 g/mol. Its IUPAC name is dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2840662
Molecular FormulaC26H22FNO5S3
Molecular Weight543.66 g/mol
Exact Mass543.06
IUPAC Namedimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-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)c3cc(C)ccc32)S1
InChIInChI=1S/C26H22FNO5S3/c1-13-10-11-15-17(12-13)28(22(29)14-8-6-7-9-16(14)27)26(2,3)21(34)18(15)25-35-19(23(30)32-4)20(36-25)24(31)33-5/h6-12H,1-5H3
InChIKeyGYFFYPQOXSUGSK-UHFFFAOYSA-N
XLogP5.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.65
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)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2840662) is dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-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)c3cc(C)ccc32)S1.
What is the InChIKey of dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is GYFFYPQOXSUGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5S3/c1-13-10-11-15-17(12-13)28(22(29)14-8-6-7-9-16(14)27)26(2,3)21(34)18(15)25-35-19(23(30)32-4)20(36-25)24(31)33-5/h6-12H,1-5H3.
What are the key properties of dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-(2-fluorobenzoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 543.66 g/mol, XLogP of 5.65, 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)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2840662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).