[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

C21H16F2N2O3S — CID 7790548

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)OCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C21H16F2N2O3S/c1-13-7-9-14(10-8-13)29-20-15(4-3-11-24-20)21(27)28-12-18(26)25-19-16(22)5-2-6-17(19)23/h2-11H,12H2,1H3,(H,25,26)
InChIKeyQKNBSCWXDYXNKV-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.61
Rot. Bonds6

About [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate (PubChem CID 7790548) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
PubChem CID7790548
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)OCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C21H16F2N2O3S/c1-13-7-9-14(10-8-13)29-20-15(4-3-11-24-20)21(27)28-12-18(26)25-19-16(22)5-2-6-17(19)23/h2-11H,12H2,1H3,(H,25,26)
InChIKeyQKNBSCWXDYXNKV-UHFFFAOYSA-N
XLogP4.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773891
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773883
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773885
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 2531702
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773911
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572755
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149612
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765438
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572664
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790603
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790621
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate (CID 7790548) is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate is Cc1ccc(Sc2ncccc2C(=O)OCC(=O)Nc2c(F)cccc2F)cc1.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The InChIKey is QKNBSCWXDYXNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-13-7-9-14(10-8-13)29-20-15(4-3-11-24-20)21(27)28-12-18(26)25-19-16(22)5-2-6-17(19)23/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate has a molecular weight of 414.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 7790548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).