2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid

C12H12N2O3S — CID 661744

IUPAC2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid
SMILESCOc1ccc2nc(SCC(=O)O)nc(C)c2c1
InChIInChI=1S/C12H12N2O3S/c1-7-9-5-8(17-2)3-4-10(9)14-12(13-7)18-6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyOANLRFWQHZYEKK-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.12
Rot. Bonds4

About 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid

2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid (PubChem CID 661744) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid
PubChem CID661744
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid
SMILESCOc1ccc2nc(SCC(=O)O)nc(C)c2c1
InChIInChI=1S/C12H12N2O3S/c1-7-9-5-8(17-2)3-4-10(9)14-12(13-7)18-6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyOANLRFWQHZYEKK-UHFFFAOYSA-N
XLogP2.12
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid (CID 661744) is 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid is COc1ccc2nc(SCC(=O)O)nc(C)c2c1.
What is the InChIKey of 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid?
The InChIKey is OANLRFWQHZYEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-9-5-8(17-2)3-4-10(9)14-12(13-7)18-6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid?
2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid has a molecular weight of 264.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4-methylquinazolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 661744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).