2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one

C21H21FN2O2S — CID 7465822

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
SMILESCC(C)CCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H21FN2O2S/c1-14(2)11-12-24-20(26)17-5-3-4-6-18(17)23-21(24)27-13-19(25)15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3
InChIKeyNTOBKCWECUANJF-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.56
Rot. Bonds7

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one (PubChem CID 7465822) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
PubChem CID7465822
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
SMILESCC(C)CCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H21FN2O2S/c1-14(2)11-12-24-20(26)17-5-3-4-6-18(17)23-21(24)27-13-19(25)15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3
InChIKeyNTOBKCWECUANJF-UHFFFAOYSA-N
XLogP4.56
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-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

Related Compounds

N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284563
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
N-cyclopropyl-2-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16594395
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284343
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one (CID 7465822) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one is CC(C)CCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The InChIKey is NTOBKCWECUANJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-14(2)11-12-24-20(26)17-5-3-4-6-18(17)23-21(24)27-13-19(25)15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one has a molecular weight of 384.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one is sourced from PubChem (CID 7465822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).