[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate

C21H17ClN2O3S — CID 51549148

IUPAC[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H17ClN2O3S/c1-14(27-21(26)15-11-12-19(22)23-13-15)20(25)24-17-9-5-6-10-18(17)28-16-7-3-2-4-8-16/h2-14H,1H3,(H,24,25)/t14-/m0/s1
InChIKeyNEBIITIURRQNKR-AWEZNQCLSA-N
MW412.90 g/mol
LogP5.07
Rot. Bonds6

About [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate

[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 51549148) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID51549148
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H17ClN2O3S/c1-14(27-21(26)15-11-12-19(22)23-13-15)20(25)24-17-9-5-6-10-18(17)28-16-7-3-2-4-8-16/h2-14H,1H3,(H,24,25)/t14-/m0/s1
InChIKeyNEBIITIURRQNKR-AWEZNQCLSA-N
XLogP5.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 18149708
(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
CID 55313890
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2651649
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate (CID 51549148) is [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate is C[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is NEBIITIURRQNKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-14(27-21(26)15-11-12-19(22)23-13-15)20(25)24-17-9-5-6-10-18(17)28-16-7-3-2-4-8-16/h2-14H,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 51549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).