ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate

C12H14Cl2N2O3S — CID 9286880

IUPACethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c1-3-19-10(17)6-20-7(2)12(18)16-11-9(14)4-8(13)5-15-11/h4-5,7H,3,6H2,1-2H3,(H,15,16,18)/t7-/m0/s1
InChIKeyHITGNLHUDUNBGC-ZETCQYMHSA-N
MW337.23 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 9286880) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID9286880
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Nameethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c1-3-19-10(17)6-20-7(2)12(18)16-11-9(14)4-8(13)5-15-11/h4-5,7H,3,6H2,1-2H3,(H,15,16,18)/t7-/m0/s1
InChIKeyHITGNLHUDUNBGC-ZETCQYMHSA-N
XLogP3.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate with MolForge

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Related Compounds

ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 8604540
ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 85010740
ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 43618307
ethyl 2-[(3,5-dichloro-2-pyridinyl)amino]acetate
CID 60811106
2-chloro-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 4583439
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8987966
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773229
N-(3,5-dichloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782020
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2468518
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606283
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
2-(3-aminobutylsulfanyl)-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 66234835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 9286880) is ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CS[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is HITGNLHUDUNBGC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-3-19-10(17)6-20-7(2)12(18)16-11-9(14)4-8(13)5-15-11/h4-5,7H,3,6H2,1-2H3,(H,15,16,18)/t7-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 337.23 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 9286880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).