methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate

C8H9NO3S — CID 112617233

IUPACmethyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate
SMILESCOC(=O)C(=O)NCc1ccsc1
InChIInChI=1S/C8H9NO3S/c1-12-8(11)7(10)9-4-6-2-3-13-5-6/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyRXBJXEOVEIUUBZ-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.54
Rot. Bonds2

About methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate

methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate (PubChem CID 112617233) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate
PubChem CID112617233
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Namemethyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate
SMILESCOC(=O)C(=O)NCc1ccsc1
InChIInChI=1S/C8H9NO3S/c1-12-8(11)7(10)9-4-6-2-3-13-5-6/h2-3,5H,4H2,1H3,(H,9,10)
InChIKeyRXBJXEOVEIUUBZ-UHFFFAOYSA-N
XLogP0.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 59609658
methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate
CID 103250546
3-(methylamino)-N-(thiophen-3-ylmethyl)propanamide
CID 63246869
1-prop-2-ynyl-3-(thiophen-3-ylmethyl)urea
CID 130682664
2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid
CID 103498386
(2S)-2-amino-N-(thiophen-3-ylmethyl)butanamide
CID 79023085
5-methyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 71806156
3-methoxy-2-(thiophen-3-ylmethylamino)propanamide
CID 115774705
3-amino-2-methyl-3-sulfanylidene-N-(thiophen-3-ylmethyl)propanamide
CID 63243923
2-amino-4-methyl-N-(thiophen-3-ylmethyl)pentanamide
CID 63246547
N-(thiophen-3-ylmethyl)azetidine-1-carboxamide
CID 130650634
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate?
The IUPAC name of methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate (CID 112617233) is methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate?
The canonical SMILES for methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate is COC(=O)C(=O)NCc1ccsc1.
What is the InChIKey of methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate?
The InChIKey is RXBJXEOVEIUUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-12-8(11)7(10)9-4-6-2-3-13-5-6/h2-3,5H,4H2,1H3,(H,9,10).
What are the key properties of methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate?
methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate has a molecular weight of 199.23 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate is sourced from PubChem (CID 112617233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).