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

C10H12N2O3S — CID 47329290

IUPACethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H12N2O3S/c1-2-15-8(13)6-12-9(14)7-4-3-5-11-10(7)16/h3-5H,2,6H2,1H3,(H,11,16)(H,12,14)
InChIKeyJQNHYAADUVMNRP-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.04
Rot. Bonds4

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

ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate (PubChem CID 47329290) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate
PubChem CID47329290
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Nameethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H12N2O3S/c1-2-15-8(13)6-12-9(14)7-4-3-5-11-10(7)16/h3-5H,2,6H2,1H3,(H,11,16)(H,12,14)
InChIKeyJQNHYAADUVMNRP-UHFFFAOYSA-N
XLogP1.04
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
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-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate (CID 47329290) is ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
The InChIKey is JQNHYAADUVMNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-2-15-8(13)6-12-9(14)7-4-3-5-11-10(7)16/h3-5H,2,6H2,1H3,(H,11,16)(H,12,14).
What are the key properties of ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate?
ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate has a molecular weight of 240.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]acetate is sourced from PubChem (CID 47329290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).