ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate

C14H19ClN2O3S — CID 43618357

IUPACethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
SMILESCCOC(=O)CSCCCC(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C14H19ClN2O3S/c1-2-20-14(19)9-21-7-3-4-13(18)17-12-6-5-10(15)8-11(12)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyCRKKEJVOCUSEMA-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.94
Rot. Bonds8

About ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate

ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate (PubChem CID 43618357) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
PubChem CID43618357
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Nameethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
SMILESCCOC(=O)CSCCCC(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C14H19ClN2O3S/c1-2-20-14(19)9-21-7-3-4-13(18)17-12-6-5-10(15)8-11(12)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyCRKKEJVOCUSEMA-UHFFFAOYSA-N
XLogP2.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107749008
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
CID 175254190
N-(2-amino-4-chlorophenyl)-3-methylsulfanylpropanamide
CID 61023723
N-(2-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63685216
ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
CID 43618313
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 28546369
N-(2-amino-4-chlorophenyl)-2-ethoxyacetamide
CID 16791800
N-(2-amino-4-chlorophenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16790182
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate (CID 43618357) is ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate is CCOC(=O)CSCCCC(=O)Nc1ccc(Cl)cc1N.
What is the InChIKey of ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate?
The InChIKey is CRKKEJVOCUSEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-2-20-14(19)9-21-7-3-4-13(18)17-12-6-5-10(15)8-11(12)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate?
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate has a molecular weight of 330.84 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate is sourced from PubChem (CID 43618357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).