dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C26H22FNO6S3 — CID 2865976

About dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2865976) has the molecular formula C26H22FNO6S3 and a molecular weight of 559.66 g/mol. Its IUPAC name is dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 2865976
• Molecular Formula: C26H22FNO6S3
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.06
• IUPAC Name: dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccc(F)c3)c3c(OC)cccc32)S1
• InChI: InChI=1S/C26H22FNO6S3/c1-26(2)21(35)17(25-36-19(23(30)33-4)20(37-25)24(31)34-5)15-10-7-11-16(32-3)18(15)28(26)22(29)13-8-6-9-14(27)12-13/h6-12H,1-5H3
• InChIKey: IXIFSWSBZLDRRN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 82.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2865976) is dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-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)c3cccc(F)c3)c3c(OC)cccc32)S1.

What is the InChIKey of dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is IXIFSWSBZLDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO6S3/c1-26(2)21(35)17(25-36-19(23(30)33-4)20(37-25)24(31)34-5)15-10-7-11-16(32-3)18(15)28(26)22(29)13-8-6-9-14(27)12-13/h6-12H,1-5H3.

What are the key properties of dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 559.66 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2865976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).