4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid

C12H12N2O4S2 — CID 63659719

IUPAC4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid
SMILESCS(=O)(=O)CCSc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H12N2O4S2/c1-20(17,18)5-4-19-11-9-3-2-8(12(15)16)6-10(9)13-7-14-11/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyQEQTWQXZBIUVPK-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.46
Rot. Bonds5

About 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid

4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid (PubChem CID 63659719) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid
PubChem CID63659719
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid
SMILESCS(=O)(=O)CCSc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H12N2O4S2/c1-20(17,18)5-4-19-11-9-3-2-8(12(15)16)6-10(9)13-7-14-11/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyQEQTWQXZBIUVPK-UHFFFAOYSA-N
XLogP1.46
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid?
The IUPAC name of 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid (CID 63659719) is 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid is CS(=O)(=O)CCSc1ncnc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid?
The InChIKey is QEQTWQXZBIUVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-20(17,18)5-4-19-11-9-3-2-8(12(15)16)6-10(9)13-7-14-11/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid?
4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid is sourced from PubChem (CID 63659719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).