ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate

C20H23NO3S — CID 42643457

IUPACethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(C)cc1
InChIInChI=1S/C20H23NO3S/c1-4-24-20(23)18(14(3)22)19(15-11-9-13(2)10-12-15)25-17-8-6-5-7-16(17)21/h5-12,18-19H,4,21H2,1-3H3
InChIKeyNCOYIFJODKXUNR-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.18
Rot. Bonds7

About ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate

ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate (PubChem CID 42643457) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate
PubChem CID42643457
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Nameethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(C)cc1
InChIInChI=1S/C20H23NO3S/c1-4-24-20(23)18(14(3)22)19(15-11-9-13(2)10-12-15)25-17-8-6-5-7-16(17)21/h5-12,18-19H,4,21H2,1-3H3
InChIKeyNCOYIFJODKXUNR-UHFFFAOYSA-N
XLogP4.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.18
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

Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258
Ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
CID 42643698
3-[(2-Aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione
CID 42646558
Methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 64566221
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate
CID 71739138
Methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 79128142
(S)-3-(2-Aminophenylthio)-3-phenylpropanoic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 102440579
2-[4-[(2-Amino-4-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345155
2-[4-[(2-Amino-5-fluorophenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345259
Ethyl 2-(2-amino-4-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676882
Ethyl 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676884
Ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate (CID 42643457) is ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate?
The InChIKey is NCOYIFJODKXUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-24-20(23)18(14(3)22)19(15-11-9-13(2)10-12-15)25-17-8-6-5-7-16(17)21/h5-12,18-19H,4,21H2,1-3H3.
What are the key properties of ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-aminophenyl)sulfanyl-(4-methylphenyl)methyl]-3-oxobutanoate has a molecular weight of 357.48 g/mol, XLogP of 4.18, 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-(4-methylphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 42643457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).