ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate

C11H14N2O3S — CID 54979960

IUPACethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(N)c(C(N)=O)c1
InChIInChI=1S/C11H14N2O3S/c1-2-16-10(14)6-17-7-3-4-9(12)8(5-7)11(13)15/h3-5H,2,6,12H2,1H3,(H2,13,15)
InChIKeyXFIDPRJVJGNHFM-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.02
Rot. Bonds5

About ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate

ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate (PubChem CID 54979960) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
PubChem CID54979960
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc(N)c(C(N)=O)c1
InChIInChI=1S/C11H14N2O3S/c1-2-16-10(14)6-17-7-3-4-9(12)8(5-7)11(13)15/h3-5H,2,6,12H2,1H3,(H2,13,15)
InChIKeyXFIDPRJVJGNHFM-UHFFFAOYSA-N
XLogP1.02
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.02
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-(4-amino-3-propan-2-yloxyphenyl)sulfanylacetate
CID 83002497
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate
CID 139667708
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-(4-amino-2-carbamoyl-6-chlorophenyl)sulfanylacetate
CID 107198568
ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
CID 79126751
ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate
CID 112648761
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate (CID 54979960) is ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate is CCOC(=O)CSc1ccc(N)c(C(N)=O)c1.
What is the InChIKey of ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate?
The InChIKey is XFIDPRJVJGNHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-16-10(14)6-17-7-3-4-9(12)8(5-7)11(13)15/h3-5H,2,6,12H2,1H3,(H2,13,15).
What are the key properties of ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate?
ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate has a molecular weight of 254.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate is sourced from PubChem (CID 54979960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).