methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate

C8H9NO3S — CID 11172396

IUPACmethyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(N)C(=O)c1cccs1
InChIInChI=1S/C8H9NO3S/c1-12-8(11)6(9)7(10)5-3-2-4-13-5/h2-4,6H,9H2,1H3
InChIKeyVQABBKOGKXGNSO-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.43
Rot. Bonds3

About methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate

methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate (PubChem CID 11172396) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate
PubChem CID11172396
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Namemethyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(N)C(=O)c1cccs1
InChIInChI=1S/C8H9NO3S/c1-12-8(11)6(9)7(10)5-3-2-4-13-5/h2-4,6H,9H2,1H3
InChIKeyVQABBKOGKXGNSO-UHFFFAOYSA-N
XLogP0.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate (CID 11172396) is methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate is COC(=O)C(N)C(=O)c1cccs1.
What is the InChIKey of methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate?
The InChIKey is VQABBKOGKXGNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-12-8(11)6(9)7(10)5-3-2-4-13-5/h2-4,6H,9H2,1H3.
What are the key properties of methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate?
methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate has a molecular weight of 199.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-oxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 11172396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).