ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate

C13H17ClN2O3S — CID 43618307

IUPACethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-3-19-12(17)7-20-8(2)13(18)16-11-5-4-9(15)6-10(11)14/h4-6,8H,3,7,15H2,1-2H3,(H,16,18)
InChIKeyZMAHUEVOJXBQCK-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 43618307) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
PubChem CID43618307
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-3-19-12(17)7-20-8(2)13(18)16-11-5-4-9(15)6-10(11)14/h4-6,8H,3,7,15H2,1-2H3,(H,16,18)
InChIKeyZMAHUEVOJXBQCK-UHFFFAOYSA-N
XLogP2.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
N-(4-amino-2-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propanamide
CID 66114719
ethyl 2-[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 9286880
N-(4-amino-2-chlorophenyl)-2-methoxypropanamide
CID 16788780
N-(4-amino-2-chlorophenyl)-2-butan-2-yloxypropanamide
CID 54943567
N-(4-amino-2-chlorophenyl)-2-phenylsulfanylpropanamide
CID 43107317
N-(4-amino-2-chlorophenyl)-2-ethylsulfonylpropanamide
CID 43382322
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287
N-(4-amino-2-chlorophenyl)-2-(2-butoxyethoxy)propanamide
CID 43127117
N-(4-amino-2-methylphenyl)-2-(2-methoxyethylsulfanyl)propanamide
CID 43382496
N-(4-amino-2-chlorophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate (CID 43618307) is ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CSC(C)C(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is ZMAHUEVOJXBQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-3-19-12(17)7-20-8(2)13(18)16-11-5-4-9(15)6-10(11)14/h4-6,8H,3,7,15H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 316.81 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-amino-2-chloroanilino)-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 43618307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).