[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

C21H17ClN2O3S — CID 7842747

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)Nc1cccnc1Cl
InChIInChI=1S/C21H17ClN2O3S/c22-20-17(12-7-13-23-20)24-18(25)14-27-21(26)19(15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-13,19H,14H2,(H,24,25)/t19-/m1/s1
InChIKeyVZZJIISOYDDURH-LJQANCHMSA-N
MW412.90 g/mol
LogP4.75
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 7842747) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
PubChem CID7842747
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)Nc1cccnc1Cl
InChIInChI=1S/C21H17ClN2O3S/c22-20-17(12-7-13-23-20)24-18(25)14-27-21(26)19(15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-13,19H,14H2,(H,24,25)/t19-/m1/s1
InChIKeyVZZJIISOYDDURH-LJQANCHMSA-N
XLogP4.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.75
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

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751
[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821265
(2-anilino-2-oxoethyl) (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842927
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842774
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821252
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 3362952
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2365823
2-(4-aminophenoxy)-N-(2-chloro-3-pyridinyl)acetamide
CID 54915873
[2-(3-fluoroanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842743
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701533
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650872
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984659

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (CID 7842747) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is VZZJIISOYDDURH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c22-20-17(12-7-13-23-20)24-18(25)14-27-21(26)19(15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-13,19H,14H2,(H,24,25)/t19-/m1/s1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 412.90 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 7842747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).