ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate

C19H20ClNO3S — CID 42643700

IUPACethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccccc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-3-24-19(23)17(12(2)22)18(13-8-4-5-9-14(13)20)25-16-11-7-6-10-15(16)21/h4-11,17-18H,3,21H2,1-2H3
InChIKeyOWAGSAIRLDTARC-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.52
Rot. Bonds7

About ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate

ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate (PubChem CID 42643700) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
PubChem CID42643700
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Nameethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccccc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-3-24-19(23)17(12(2)22)18(13-8-4-5-9-14(13)20)25-16-11-7-6-10-15(16)21/h4-11,17-18H,3,21H2,1-2H3
InChIKeyOWAGSAIRLDTARC-UHFFFAOYSA-N
XLogP4.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-4-chlorophenyl)sulfanyl-(2-chlorophenyl)methyl]pentane-2,4-dione
CID 42646563
ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate
CID 42643699
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione
CID 42646314
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
CID 22437394
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
ethyl 2-(2-chlorophenyl)-2-phenoxyacetate
CID 117065643
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate (CID 42643700) is ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate?
The InChIKey is OWAGSAIRLDTARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-3-24-19(23)17(12(2)22)18(13-8-4-5-9-14(13)20)25-16-11-7-6-10-15(16)21/h4-11,17-18H,3,21H2,1-2H3.
What are the key properties of ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate has a molecular weight of 377.89 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 42643700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).