2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

C20H19BrN2O2S — CID 981617

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H19BrN2O2S/c1-13(2)11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-12-18(24)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyNPWRDRJOUYXUES-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.79
Rot. Bonds6

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 981617) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
PubChem CID981617
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H19BrN2O2S/c1-13(2)11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-12-18(24)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyNPWRDRJOUYXUES-UHFFFAOYSA-N
XLogP4.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (CID 981617) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is NPWRDRJOUYXUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-13(2)11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-12-18(24)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 431.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 981617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).