2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C14H15N3O3S — CID 58905005

IUPAC2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCOCCOC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C14H15N3O3S/c1-19-8-9-20-13(18)10-21-14-16-7-5-12(17-14)11-4-2-3-6-15-11/h2-7H,8-10H2,1H3
InChIKeyGARYPSGBIAVWOY-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.82
Rot. Bonds7

About 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58905005) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58905005
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCOCCOC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C14H15N3O3S/c1-19-8-9-20-13(18)10-21-14-16-7-5-12(17-14)11-4-2-3-6-15-11/h2-7H,8-10H2,1H3
InChIKeyGARYPSGBIAVWOY-UHFFFAOYSA-N
XLogP1.82
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58905005) is 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is COCCOC(=O)CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is GARYPSGBIAVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-19-8-9-20-13(18)10-21-14-16-7-5-12(17-14)11-4-2-3-6-15-11/h2-7H,8-10H2,1H3.
What are the key properties of 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 305.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58905005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).