S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate

C13H11NO2S2 — CID 11242886

IUPACS-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C13H11NO2S2/c1-9(15)17-8-11(16)13-6-5-12(18-13)10-4-2-3-7-14-10/h2-7H,8H2,1H3
InChIKeyKOVSKFFXLHROAW-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.27
Rot. Bonds4

About S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate

S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate (PubChem CID 11242886) has the molecular formula C13H11NO2S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate
PubChem CID11242886
Molecular FormulaC13H11NO2S2
Molecular Weight277.37 g/mol
Exact Mass277.02
IUPAC NameS-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C13H11NO2S2/c1-9(15)17-8-11(16)13-6-5-12(18-13)10-4-2-3-7-14-10/h2-7H,8H2,1H3
InChIKeyKOVSKFFXLHROAW-UHFFFAOYSA-N
XLogP3.27
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
CID 2776201
5-pyridin-2-ylthiophene-2-carboxamide
CID 2778719
2,2-dimethyl-1-(5-pyridin-2-ylthiophen-2-yl)propan-1-one
CID 169026548
5-pyridin-2-yl-N'-(thiophene-2-carbonyl)thiophene-2-carbohydrazide
CID 6733993
3,6-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid
CID 110172938
2-[5-[5-(5-pyridin-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine
CID 102384658
4,5-dichloro-2-(5-pyridin-2-ylthiophene-2-carbonyl)benzoic acid
CID 110172928
1-(5-chlorothiophen-2-yl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6492513
3,6-dihydro-2H-pyridin-1-yl-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 6737250
methane;2-pyridin-3-yl-1-[4-(5-pyridin-2-ylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 158873719
3-(5-pyridin-2-ylthiophen-2-yl)propanoic acid
CID 22326481
2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyridine
CID 14748061

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate (CID 11242886) is S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate?
The InChIKey is KOVSKFFXLHROAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S2/c1-9(15)17-8-11(16)13-6-5-12(18-13)10-4-2-3-7-14-10/h2-7H,8H2,1H3.
What are the key properties of S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate?
S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate has a molecular weight of 277.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(5-pyridin-2-ylthiophen-2-yl)ethyl] ethanethioate is sourced from PubChem (CID 11242886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).