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

C22H21BrN2O2S — CID 2865024

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2S/c23-17-11-9-16(10-12-17)20(26)14-28-22-24-19-8-4-3-7-18(19)21(27)25(22)13-15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13-14H2
InChIKeyXXAMQVPKRGWVFK-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.32
Rot. Bonds6

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

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one (PubChem CID 2865024) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
PubChem CID2865024
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2S/c23-17-11-9-16(10-12-17)20(26)14-28-22-24-19-8-4-3-7-18(19)21(27)25(22)13-15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13-14H2
InChIKeyXXAMQVPKRGWVFK-UHFFFAOYSA-N
XLogP5.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 92907177
3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one
CID 15626519
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4037222
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 98260586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one (CID 2865024) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1CC1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one?
The InChIKey is XXAMQVPKRGWVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c23-17-11-9-16(10-12-17)20(26)14-28-22-24-19-8-4-3-7-18(19)21(27)25(22)13-15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13-14H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one has a molecular weight of 457.39 g/mol, XLogP of 5.32, 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-(cyclopentylmethyl)quinazolin-4-one is sourced from PubChem (CID 2865024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).