5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one

C24H24F2N2O2S2 — CID 134514345

IUPAC5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCCSCc1cc(-c2cn(C)c(=O)cc2C(C)NS)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C24H24F2N2O2S2/c1-4-32-13-16-9-19(21-12-28(3)23(29)11-18(21)14(2)27-31)20(10-22(16)26)24(30)15-5-7-17(25)8-6-15/h5-12,14,27,31H,4,13H2,1-3H3
InChIKeyXJSOUPDUOQRRJH-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.31
Rot. Bonds8

About 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one

5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (PubChem CID 134514345) has the molecular formula C24H24F2N2O2S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
PubChem CID134514345
Molecular FormulaC24H24F2N2O2S2
Molecular Weight474.60 g/mol
Exact Mass474.12
IUPAC Name5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCCSCc1cc(-c2cn(C)c(=O)cc2C(C)NS)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C24H24F2N2O2S2/c1-4-32-13-16-9-19(21-12-28(3)23(29)11-18(21)14(2)27-31)20(10-22(16)26)24(30)15-5-7-17(25)8-6-15/h5-12,14,27,31H,4,13H2,1-3H3
InChIKeyXJSOUPDUOQRRJH-UHFFFAOYSA-N
XLogP5.31
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The IUPAC name of 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (CID 134514345) is 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The canonical SMILES for 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is CCSCc1cc(-c2cn(C)c(=O)cc2C(C)NS)c(C(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The InChIKey is XJSOUPDUOQRRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2S2/c1-4-32-13-16-9-19(21-12-28(3)23(29)11-18(21)14(2)27-31)20(10-22(16)26)24(30)15-5-7-17(25)8-6-15/h5-12,14,27,31H,4,13H2,1-3H3.
What are the key properties of 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one has a molecular weight of 474.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 134514345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).