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

C24H25FN2O2S2 — CID 134514099

IUPAC5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCCSCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(C)NS)c1
InChIInChI=1S/C24H25FN2O2S2/c1-4-31-14-16-5-10-19(24(29)17-6-8-18(25)9-7-17)21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-30/h5-13,15,26,30H,4,14H2,1-3H3
InChIKeyWGHOVJQTDDZMGE-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.17
Rot. Bonds8

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

5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (PubChem CID 134514099) has the molecular formula C24H25FN2O2S2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
PubChem CID134514099
Molecular FormulaC24H25FN2O2S2
Molecular Weight456.61 g/mol
Exact Mass456.13
IUPAC Name5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCCSCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(C)NS)c1
InChIInChI=1S/C24H25FN2O2S2/c1-4-31-14-16-5-10-19(24(29)17-6-8-18(25)9-7-17)21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-30/h5-13,15,26,30H,4,14H2,1-3H3
InChIKeyWGHOVJQTDDZMGE-UHFFFAOYSA-N
XLogP5.17
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.17
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)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The IUPAC name of 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (CID 134514099) is 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The canonical SMILES for 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is CCSCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(C)NS)c1.
What is the InChIKey of 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The InChIKey is WGHOVJQTDDZMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S2/c1-4-31-14-16-5-10-19(24(29)17-6-8-18(25)9-7-17)21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-30/h5-13,15,26,30H,4,14H2,1-3H3.
What are the key properties of 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one has a molecular weight of 456.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 134514099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).