ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate

C13H15Cl2NO3S — CID 8604540

IUPACethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-3-19-12(17)7-20-8(2)13(18)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,18)/t8-/m1/s1
InChIKeyAUKDVCGNQYAMTA-MRVPVSSYSA-N
MW336.24 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 8604540) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
PubChem CID8604540
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Nameethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-3-19-12(17)7-20-8(2)13(18)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,18)/t8-/m1/s1
InChIKeyAUKDVCGNQYAMTA-MRVPVSSYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 43618307
ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 9286880
ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 85010740
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 18269483
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78842724
ethyl 2-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163756
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
ethyl N-[4-[[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 60542560
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287
(2S)-N-(2,4-dichlorophenyl)-2-methylpentanamide
CID 884870
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate (CID 8604540) is ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CS[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is AUKDVCGNQYAMTA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-3-19-12(17)7-20-8(2)13(18)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,18)/t8-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 336.24 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 8604540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).