3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid

C12H12N2O2S — CID 588806

IUPAC3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid
SMILESCc1nc(SCCC(=O)O)c2ccccc2n1
InChIInChI=1S/C12H12N2O2S/c1-8-13-10-5-3-2-4-9(10)12(14-8)17-7-6-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyBWOVZKBKWYSBAR-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.51
Rot. Bonds4

About 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid

3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid (PubChem CID 588806) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid
PubChem CID588806
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid
SMILESCc1nc(SCCC(=O)O)c2ccccc2n1
InChIInChI=1S/C12H12N2O2S/c1-8-13-10-5-3-2-4-9(10)12(14-8)17-7-6-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyBWOVZKBKWYSBAR-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid (CID 588806) is 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid is Cc1nc(SCCC(=O)O)c2ccccc2n1.
What is the InChIKey of 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid?
The InChIKey is BWOVZKBKWYSBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-13-10-5-3-2-4-9(10)12(14-8)17-7-6-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid?
3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylquinazolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 588806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).