4-benzylsulfanylquinazoline-2-carboxylic acid

C16H12N2O2S — CID 62406567

IUPAC4-benzylsulfanylquinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C16H12N2O2S/c19-16(20)14-17-13-9-5-4-8-12(13)15(18-14)21-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKeyCTFDABQJDIKJDL-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.62
Rot. Bonds4

About 4-benzylsulfanylquinazoline-2-carboxylic acid

4-benzylsulfanylquinazoline-2-carboxylic acid (PubChem CID 62406567) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-benzylsulfanylquinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanylquinazoline-2-carboxylic acid
PubChem CID62406567
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name4-benzylsulfanylquinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C16H12N2O2S/c19-16(20)14-17-13-9-5-4-8-12(13)15(18-14)21-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKeyCTFDABQJDIKJDL-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylquinazoline-2-carboxylic acid?
The IUPAC name of 4-benzylsulfanylquinazoline-2-carboxylic acid (CID 62406567) is 4-benzylsulfanylquinazoline-2-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanylquinazoline-2-carboxylic acid?
The canonical SMILES for 4-benzylsulfanylquinazoline-2-carboxylic acid is O=C(O)c1nc(SCc2ccccc2)c2ccccc2n1.
What is the InChIKey of 4-benzylsulfanylquinazoline-2-carboxylic acid?
The InChIKey is CTFDABQJDIKJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(20)14-17-13-9-5-4-8-12(13)15(18-14)21-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20).
What are the key properties of 4-benzylsulfanylquinazoline-2-carboxylic acid?
4-benzylsulfanylquinazoline-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylquinazoline-2-carboxylic acid is sourced from PubChem (CID 62406567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).