ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate

C11H14N2O3S — CID 129245210

IUPACethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-3-16-9(14)7-13(2)11(15)8-5-4-6-12-10(8)17/h4-6H,3,7H2,1-2H3,(H,12,17)
InChIKeyWMRNLTPQBAGYDN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.38
Rot. Bonds4

About ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate

ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate (PubChem CID 129245210) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate
PubChem CID129245210
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-3-16-9(14)7-13(2)11(15)8-5-4-6-12-10(8)17/h4-6H,3,7H2,1-2H3,(H,12,17)
InChIKeyWMRNLTPQBAGYDN-UHFFFAOYSA-N
XLogP1.38
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate (CID 129245210) is ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate is CCOC(=O)CN(C)C(=O)c1ccc[nH]c1=S.
What is the InChIKey of ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
The InChIKey is WMRNLTPQBAGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-16-9(14)7-13(2)11(15)8-5-4-6-12-10(8)17/h4-6H,3,7H2,1-2H3,(H,12,17).
What are the key properties of ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate has a molecular weight of 254.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate is sourced from PubChem (CID 129245210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).