[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

C22H19FN2O3S — CID 7773911

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C22H19FN2O3S/c1-14-9-11-16(12-10-14)29-21-17(6-5-13-24-21)22(27)28-15(2)20(26)25-19-8-4-3-7-18(19)23/h3-13,15H,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyGRWMMCNHWQEQJT-OAHLLOKOSA-N
MW410.47 g/mol
LogP4.86
Rot. Bonds6

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate (PubChem CID 7773911) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
PubChem CID7773911
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C22H19FN2O3S/c1-14-9-11-16(12-10-14)29-21-17(6-5-13-24-21)22(27)28-15(2)20(26)25-19-8-4-3-7-18(19)23/h3-13,15H,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyGRWMMCNHWQEQJT-OAHLLOKOSA-N
XLogP4.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741098
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741093
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55487884
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477385
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42981725
[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 26439901
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 41187115
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
N-(2-fluorophenyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 26115014
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7790548

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate (CID 7773911) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate is Cc1ccc(Sc2ncccc2C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The InChIKey is GRWMMCNHWQEQJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-14-9-11-16(12-10-14)29-21-17(6-5-13-24-21)22(27)28-15(2)20(26)25-19-8-4-3-7-18(19)23/h3-13,15H,1-2H3,(H,25,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 7773911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).