2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate

C11H13N3O4S2 — CID 143426627

IUPAC2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate
SMILESCCSc1ncnc(SCC(=O)O)c1C#N.COC=O
InChIInChI=1S/C9H9N3O2S2.C2H4O2/c1-2-15-8-6(3-10)9(12-5-11-8)16-4-7(13)14;1-4-2-3/h5H,2,4H2,1H3,(H,13,14);2H,1H3
InChIKeyQETFXWDHMPLWHC-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.43
Rot. Bonds6

About 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate

2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate (PubChem CID 143426627) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate.

Molecular Properties

Compound Name2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate
PubChem CID143426627
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate
SMILESCCSc1ncnc(SCC(=O)O)c1C#N.COC=O
InChIInChI=1S/C9H9N3O2S2.C2H4O2/c1-2-15-8-6(3-10)9(12-5-11-8)16-4-7(13)14;1-4-2-3/h5H,2,4H2,1H3,(H,13,14);2H,1H3
InChIKeyQETFXWDHMPLWHC-UHFFFAOYSA-N
XLogP1.43
TPSA113.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate?
The IUPAC name of 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate (CID 143426627) is 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate.
What is the SMILES notation for 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate?
The canonical SMILES for 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate is CCSc1ncnc(SCC(=O)O)c1C#N.COC=O.
What is the InChIKey of 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate?
The InChIKey is QETFXWDHMPLWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2.C2H4O2/c1-2-15-8-6(3-10)9(12-5-11-8)16-4-7(13)14;1-4-2-3/h5H,2,4H2,1H3,(H,13,14);2H,1H3.
What are the key properties of 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate?
2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate has a molecular weight of 315.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate is sourced from PubChem (CID 143426627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).