2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one

C21H19BrN2O2S — CID 23996409

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one
SMILESO=C(CSc1nc(=O)c2ccccc2n1C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O2S/c22-15-11-9-14(10-12-15)19(25)13-27-21-23-20(26)17-7-3-4-8-18(17)24(21)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2
InChIKeyQUQZKEPHODIHOP-UHFFFAOYSA-N
MW443.37 g/mol
LogP5.25
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one (PubChem CID 23996409) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one
PubChem CID23996409
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one
SMILESO=C(CSc1nc(=O)c2ccccc2n1C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O2S/c22-15-11-9-14(10-12-15)19(25)13-27-21-23-20(26)17-7-3-4-8-18(17)24(21)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2
InChIKeyQUQZKEPHODIHOP-UHFFFAOYSA-N
XLogP5.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(cyclopentylmethyl)quinazolin-4-one
CID 2865024
1-(5-bromothiophen-2-yl)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanylethanone
CID 5298315
2-(1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 29066136
2-(1-cyclobutylbenzimidazol-2-yl)sulfanylacetic acid
CID 62415191
3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 9381565
3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112785713
3-cyclopropyl-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8980119
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one
CID 15273806
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one (CID 23996409) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one is O=C(CSc1nc(=O)c2ccccc2n1C1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one?
The InChIKey is QUQZKEPHODIHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c22-15-11-9-14(10-12-15)19(25)13-27-21-23-20(26)17-7-3-4-8-18(17)24(21)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-cyclopentylquinazolin-4-one has a molecular weight of 443.37 g/mol, XLogP of 5.25, 5 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-1-cyclopentylquinazolin-4-one is sourced from PubChem (CID 23996409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).