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

C11H14N2O3S — CID 88537649

IUPACethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-3-16-11(15)7(2)13-9(14)8-5-4-6-12-10(8)17/h4-7H,3H2,1-2H3,(H,12,17)(H,13,14)
InChIKeyJEPSDICWUJAMQV-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.43
Rot. Bonds4

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

ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate (PubChem CID 88537649) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
PubChem CID88537649
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H14N2O3S/c1-3-16-11(15)7(2)13-9(14)8-5-4-6-12-10(8)17/h4-7H,3H2,1-2H3,(H,12,17)(H,13,14)
InChIKeyJEPSDICWUJAMQV-UHFFFAOYSA-N
XLogP1.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate (CID 88537649) is ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc[nH]c1=S.
What is the InChIKey of ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
The InChIKey is JEPSDICWUJAMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-16-11(15)7(2)13-9(14)8-5-4-6-12-10(8)17/h4-7H,3H2,1-2H3,(H,12,17)(H,13,14).
What are the key properties of ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate?
ethyl 2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate has a molecular weight of 254.31 g/mol, XLogP of 1.43, 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]propanoate is sourced from PubChem (CID 88537649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).