4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

C16H15FN2O2S — CID 78457912

IUPAC4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCC(=O)c2ccc(F)cc2)=N1
InChIInChI=1S/C16H15FN2O2S/c17-11-7-5-10(6-8-11)14(20)9-22-15-12-3-1-2-4-13(12)18-16(21)19-15/h5-8,12H,1-4,9H2
InChIKeyWPJLKOMKVRZZAM-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.90
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (PubChem CID 78457912) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
PubChem CID78457912
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCC(=O)c2ccc(F)cc2)=N1
InChIInChI=1S/C16H15FN2O2S/c17-11-7-5-10(6-8-11)14(20)9-22-15-12-3-1-2-4-13(12)18-16(21)19-15/h5-8,12H,1-4,9H2
InChIKeyWPJLKOMKVRZZAM-UHFFFAOYSA-N
XLogP3.90
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (CID 78457912) is 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is O=C1N=C2CCCCC2C(SCC(=O)c2ccc(F)cc2)=N1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The InChIKey is WPJLKOMKVRZZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c17-11-7-5-10(6-8-11)14(20)9-22-15-12-3-1-2-4-13(12)18-16(21)19-15/h5-8,12H,1-4,9H2.
What are the key properties of 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one has a molecular weight of 318.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is sourced from PubChem (CID 78457912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).