2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate

C16H10FN2O2S- — CID 6970055

IUPAC2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate
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)/p-1
InChIKeyACVZPBYROWYEPO-UHFFFAOYSA-M
MW313.33 g/mol
LogP2.28
Rot. Bonds4

About 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate

2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate (PubChem CID 6970055) has the molecular formula C16H10FN2O2S- and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate
PubChem CID6970055
Molecular FormulaC16H10FN2O2S-
Molecular Weight313.33 g/mol
Exact Mass313.05
IUPAC Name2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate
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)/p-1
InChIKeyACVZPBYROWYEPO-UHFFFAOYSA-M
XLogP2.28
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
The IUPAC name of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate (CID 6970055) is 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate is O=C([O-])CSc1nc(-c2ccccc2)nc2ccc(F)cc12.
What is the InChIKey of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
The InChIKey is ACVZPBYROWYEPO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate has a molecular weight of 313.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 6970055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).