3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C21H15FN2O3S — CID 17460440

IUPAC3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccco3)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C21H15FN2O3S/c1-13-8-9-14(11-16(13)22)24-20(26)15-5-2-3-6-17(15)23-21(24)28-12-18(25)19-7-4-10-27-19/h2-11H,12H2,1H3
InChIKeyOEPUUTBLSTXNJN-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.40
Rot. Bonds5

About 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 17460440) has the molecular formula C21H15FN2O3S and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID17460440
Molecular FormulaC21H15FN2O3S
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccco3)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C21H15FN2O3S/c1-13-8-9-14(11-16(13)22)24-20(26)15-5-2-3-6-17(15)23-21(24)28-12-18(25)19-7-4-10-27-19/h2-11H,12H2,1H3
InChIKeyOEPUUTBLSTXNJN-UHFFFAOYSA-N
XLogP4.40
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-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 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 17460440) is 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(SCC(=O)c3ccco3)nc3ccccc3c2=O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is OEPUUTBLSTXNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S/c1-13-8-9-14(11-16(13)22)24-20(26)15-5-2-3-6-17(15)23-21(24)28-12-18(25)19-7-4-10-27-19/h2-11H,12H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 394.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 17460440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).