2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one

C15H11FN2OS — CID 135418929

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cccc(F)c2)nc2ccccc12
InChIInChI=1S/C15H11FN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)
InChIKeySGHVJQVNQCWSEZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.35
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135418929) has the molecular formula C15H11FN2OS and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135418929
Molecular FormulaC15H11FN2OS
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cccc(F)c2)nc2ccccc12
InChIInChI=1S/C15H11FN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)
InChIKeySGHVJQVNQCWSEZ-UHFFFAOYSA-N
XLogP3.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 135418929) is 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2cccc(F)c2)nc2ccccc12.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is SGHVJQVNQCWSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 286.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135418929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).