[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

C20H21ClN2O4S — CID 8733869

IUPAC[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1SC[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H21ClN2O4S/c1-13(19(24)23-18-9-8-14(21)11-22-18)27-20(25)16-6-2-3-7-17(16)28-12-15-5-4-10-26-15/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,22,23,24)/t13-,15+/m1/s1
InChIKeyMKYHGWAMOQLITR-HIFRSBDPSA-N
MW420.92 g/mol
LogP4.19
Rot. Bonds7

About [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733869) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733869
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1SC[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H21ClN2O4S/c1-13(19(24)23-18-9-8-14(21)11-22-18)27-20(25)16-6-2-3-7-17(16)28-12-15-5-4-10-26-15/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,22,23,24)/t13-,15+/m1/s1
InChIKeyMKYHGWAMOQLITR-HIFRSBDPSA-N
XLogP4.19
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733821
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733816
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733880
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733850
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733842
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572218
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840552
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229608
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733985
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733869) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is C[C@@H](OC(=O)c1ccccc1SC[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is MKYHGWAMOQLITR-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-13(19(24)23-18-9-8-14(21)11-22-18)27-20(25)16-6-2-3-7-17(16)28-12-15-5-4-10-26-15/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,22,23,24)/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 420.92 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).