ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate

C12H16N2O3S — CID 63357249

IUPACethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(=O)NC)ccc1N
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(15)7-18-10-6-8(12(16)14-2)4-5-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyNBRBLCVCLGPHBG-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.28
Rot. Bonds5

About ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate

ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate (PubChem CID 63357249) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate
PubChem CID63357249
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(=O)NC)ccc1N
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(15)7-18-10-6-8(12(16)14-2)4-5-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyNBRBLCVCLGPHBG-UHFFFAOYSA-N
XLogP1.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-(3-methoxypropylsulfanyl)-N-methylbenzamide
CID 63856095
4-amino-3-ethoxy-N-methylbenzamide
CID 63357452
3-amino-N-methyl-4-[2-(methylamino)-2-oxoethyl]sulfanylbenzamide
CID 114231695
4-amino-N-ethyl-3-(2-methoxyethylsulfanyl)benzamide
CID 55190903
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzamide
CID 63357504
4-amino-3-(2,5-difluorophenyl)sulfanyl-N-methylbenzamide
CID 63357200
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584
4-amino-3-[(2-methoxy-2-methylpropyl)amino]-N-methylbenzamide
CID 104758803
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116
4-amino-3-butan-2-yloxy-N-methylbenzamide
CID 63357542
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286927
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate (CID 63357249) is ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate is CCOC(=O)CSc1cc(C(=O)NC)ccc1N.
What is the InChIKey of ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate?
The InChIKey is NBRBLCVCLGPHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-11(15)7-18-10-6-8(12(16)14-2)4-5-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate?
ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate has a molecular weight of 268.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate is sourced from PubChem (CID 63357249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).