2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid

C16H11FN2O2S — CID 1136287

IUPAC2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIInChI=1S/C16H11FN2O2S/c17-11-6-7-13-12(8-11)16(22-9-14(20)21)19-15(18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyACVZPBYROWYEPO-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.61
Rot. Bonds4

About 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid

2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid (PubChem CID 1136287) has the molecular formula C16H11FN2O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
PubChem CID1136287
Molecular FormulaC16H11FN2O2S
Molecular Weight314.34 g/mol
Exact Mass314.05
IUPAC Name2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIInChI=1S/C16H11FN2O2S/c17-11-6-7-13-12(8-11)16(22-9-14(20)21)19-15(18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyACVZPBYROWYEPO-UHFFFAOYSA-N
XLogP3.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid (CID 1136287) is 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid is O=C(O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12.
What is the InChIKey of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid?
The InChIKey is ACVZPBYROWYEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2S/c17-11-6-7-13-12(8-11)16(22-9-14(20)21)19-15(18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21).
What are the key properties of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid?
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid has a molecular weight of 314.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 1136287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).