2-(6-ethylquinazolin-4-yl)sulfanylacetic acid

C12H12N2O2S — CID 21002755

IUPAC2-(6-ethylquinazolin-4-yl)sulfanylacetic acid
SMILESCCc1ccc2ncnc(SCC(=O)O)c2c1
InChIInChI=1S/C12H12N2O2S/c1-2-8-3-4-10-9(5-8)12(14-7-13-10)17-6-11(15)16/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyNJVQFTKNFWJVRU-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.37
Rot. Bonds4

About 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid

2-(6-ethylquinazolin-4-yl)sulfanylacetic acid (PubChem CID 21002755) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-ethylquinazolin-4-yl)sulfanylacetic acid
PubChem CID21002755
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(6-ethylquinazolin-4-yl)sulfanylacetic acid
SMILESCCc1ccc2ncnc(SCC(=O)O)c2c1
InChIInChI=1S/C12H12N2O2S/c1-2-8-3-4-10-9(5-8)12(14-7-13-10)17-6-11(15)16/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyNJVQFTKNFWJVRU-UHFFFAOYSA-N
XLogP2.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid (CID 21002755) is 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid is CCc1ccc2ncnc(SCC(=O)O)c2c1.
What is the InChIKey of 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid?
The InChIKey is NJVQFTKNFWJVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-8-3-4-10-9(5-8)12(14-7-13-10)17-6-11(15)16/h3-5,7H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid?
2-(6-ethylquinazolin-4-yl)sulfanylacetic acid has a molecular weight of 248.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylquinazolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 21002755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).