4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid

C15H9ClN2O2S — CID 63264403

IUPAC4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(Sc3ccc(Cl)cc3)ncnc2c1
InChIInChI=1S/C15H9ClN2O2S/c16-10-2-4-11(5-3-10)21-14-12-6-1-9(15(19)20)7-13(12)17-8-18-14/h1-8H,(H,19,20)
InChIKeyJTKCZQDPKSUZGD-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.13
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid

4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid (PubChem CID 63264403) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid
PubChem CID63264403
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(Sc3ccc(Cl)cc3)ncnc2c1
InChIInChI=1S/C15H9ClN2O2S/c16-10-2-4-11(5-3-10)21-14-12-6-1-9(15(19)20)7-13(12)17-8-18-14/h1-8H,(H,19,20)
InChIKeyJTKCZQDPKSUZGD-UHFFFAOYSA-N
XLogP4.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid (CID 63264403) is 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid is O=C(O)c1ccc2c(Sc3ccc(Cl)cc3)ncnc2c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid?
The InChIKey is JTKCZQDPKSUZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c16-10-2-4-11(5-3-10)21-14-12-6-1-9(15(19)20)7-13(12)17-8-18-14/h1-8H,(H,19,20).
What are the key properties of 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid?
4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid has a molecular weight of 316.77 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid is sourced from PubChem (CID 63264403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).