ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate

C10H13NO3S — CID 115138478

IUPACethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1sccc1C
InChIInChI=1S/C10H13NO3S/c1-3-14-9(13)6-8(12)11-10-7(2)4-5-15-10/h4-5H,3,6H2,1-2H3,(H,11,12)
InChIKeyKTZXGSNGFHVDRT-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.95
Rot. Bonds4

About ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate

ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate (PubChem CID 115138478) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate
PubChem CID115138478
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Nameethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1sccc1C
InChIInChI=1S/C10H13NO3S/c1-3-14-9(13)6-8(12)11-10-7(2)4-5-15-10/h4-5H,3,6H2,1-2H3,(H,11,12)
InChIKeyKTZXGSNGFHVDRT-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate 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

ethyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115257254
N-(3-methylthiophen-2-yl)-3-oxobutanamide
CID 115176235
2-(methylamino)-N-(3-methylthiophen-2-yl)acetamide
CID 115151897
N'-(3-methylthiophen-2-yl)oxamide
CID 115191626
ethyl 4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobutanoate
CID 60660981
ethyl 3-anilino-3-oxopropanoate
CID 3016808
methyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115232729
3-amino-2-methyl-N-(3-methylthiophen-2-yl)propanamide
CID 115153529
ethyl 4-[(3-methylthiophen-2-yl)amino]cyclohexane-1-carboxylate
CID 115149178
ethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]thiophene-3-carboxylate
CID 7597005
ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011447
ethyl 2-[(3-methylthiophen-2-yl)methylcarbamoylamino]acetate
CID 112730433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate (CID 115138478) is ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1sccc1C.
What is the InChIKey of ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate?
The InChIKey is KTZXGSNGFHVDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-14-9(13)6-8(12)11-10-7(2)4-5-15-10/h4-5H,3,6H2,1-2H3,(H,11,12).
What are the key properties of ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate?
ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate has a molecular weight of 227.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 115138478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).