4-phenylsulfanylquinazoline-2-carboxylic acid

C15H10N2O2S — CID 62406734

IUPAC4-phenylsulfanylquinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccccc2)c2ccccc2n1
InChIInChI=1S/C15H10N2O2S/c18-15(19)13-16-12-9-5-4-8-11(12)14(17-13)20-10-6-2-1-3-7-10/h1-9H,(H,18,19)
InChIKeyHYQDJSJNVRTFDQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.48
Rot. Bonds3

About 4-phenylsulfanylquinazoline-2-carboxylic acid

4-phenylsulfanylquinazoline-2-carboxylic acid (PubChem CID 62406734) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-phenylsulfanylquinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-phenylsulfanylquinazoline-2-carboxylic acid
PubChem CID62406734
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name4-phenylsulfanylquinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccccc2)c2ccccc2n1
InChIInChI=1S/C15H10N2O2S/c18-15(19)13-16-12-9-5-4-8-11(12)14(17-13)20-10-6-2-1-3-7-10/h1-9H,(H,18,19)
InChIKeyHYQDJSJNVRTFDQ-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylquinazoline-2-carboxylic acid?
The IUPAC name of 4-phenylsulfanylquinazoline-2-carboxylic acid (CID 62406734) is 4-phenylsulfanylquinazoline-2-carboxylic acid.
What is the SMILES notation for 4-phenylsulfanylquinazoline-2-carboxylic acid?
The canonical SMILES for 4-phenylsulfanylquinazoline-2-carboxylic acid is O=C(O)c1nc(Sc2ccccc2)c2ccccc2n1.
What is the InChIKey of 4-phenylsulfanylquinazoline-2-carboxylic acid?
The InChIKey is HYQDJSJNVRTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c18-15(19)13-16-12-9-5-4-8-11(12)14(17-13)20-10-6-2-1-3-7-10/h1-9H,(H,18,19).
What are the key properties of 4-phenylsulfanylquinazoline-2-carboxylic acid?
4-phenylsulfanylquinazoline-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylquinazoline-2-carboxylic acid is sourced from PubChem (CID 62406734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).