O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate

C21H16FNO2S — CID 54029238

IUPACO-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=S)OC(C(=O)c2ccncc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO2S/c1-14-2-4-17(5-3-14)21(26)25-20(16-6-8-18(22)9-7-16)19(24)15-10-12-23-13-11-15/h2-13,20H,1H3
InChIKeyLEJYCCQDTXZHEP-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.85
Rot. Bonds5

About O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate

O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate (PubChem CID 54029238) has the molecular formula C21H16FNO2S and a molecular weight of 365.43 g/mol. Its IUPAC name is O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate
PubChem CID54029238
Molecular FormulaC21H16FNO2S
Molecular Weight365.43 g/mol
Exact Mass365.09
IUPAC NameO-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=S)OC(C(=O)c2ccncc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO2S/c1-14-2-4-17(5-3-14)21(26)25-20(16-6-8-18(22)9-7-16)19(24)15-10-12-23-13-11-15/h2-13,20H,1H3
InChIKeyLEJYCCQDTXZHEP-UHFFFAOYSA-N
XLogP4.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 2935392
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2485356
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811117
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466030

Frequently Asked Questions

What is the IUPAC name of O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate?
The IUPAC name of O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate (CID 54029238) is O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate?
The canonical SMILES for O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=S)OC(C(=O)c2ccncc2)c2ccc(F)cc2)cc1.
What is the InChIKey of O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate?
The InChIKey is LEJYCCQDTXZHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2S/c1-14-2-4-17(5-3-14)21(26)25-20(16-6-8-18(22)9-7-16)19(24)15-10-12-23-13-11-15/h2-13,20H,1H3.
What are the key properties of O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate?
O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate has a molecular weight of 365.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 54029238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).