2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid

C16H11FN2O2S — CID 4602895

IUPAC2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C16H11FN2O2S/c17-11-7-5-10(6-8-11)15-18-13-4-2-1-3-12(13)16(19-15)22-9-14(20)21/h1-8H,9H2,(H,20,21)
InChIKeyOVUCHVDKMWEYSW-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.61
Rot. Bonds4

About 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid

2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid (PubChem CID 4602895) has the molecular formula C16H11FN2O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid
PubChem CID4602895
Molecular FormulaC16H11FN2O2S
Molecular Weight314.34 g/mol
Exact Mass314.05
IUPAC Name2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C16H11FN2O2S/c17-11-7-5-10(6-8-11)15-18-13-4-2-1-3-12(13)16(19-15)22-9-14(20)21/h1-8H,9H2,(H,20,21)
InChIKeyOVUCHVDKMWEYSW-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-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid (CID 4602895) is 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid is O=C(O)CSc1nc(-c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid?
The InChIKey is OVUCHVDKMWEYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2S/c17-11-7-5-10(6-8-11)15-18-13-4-2-1-3-12(13)16(19-15)22-9-14(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid?
2-[2-(4-fluorophenyl)quinazolin-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-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 4602895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).