2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

C27H25BrN2O3S — CID 2560873

IUPAC2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc2c1=O
InChIInChI=1S/C27H25BrN2O3S/c1-17(2)14-30-25(31)22-10-6-7-11-23(22)29-27(30)34-16-20-13-21(28)12-19-15-32-26(33-24(19)20)18-8-4-3-5-9-18/h3-13,17,26H,14-16H2,1-2H3/t26-/m0/s1
InChIKeyWIQNPRFNBLVYJE-SANMLTNESA-N
MW537.48 g/mol
LogP6.72
Rot. Bonds6

About 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 2560873) has the molecular formula C27H25BrN2O3S and a molecular weight of 537.48 g/mol. Its IUPAC name is 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID2560873
Molecular FormulaC27H25BrN2O3S
Molecular Weight537.48 g/mol
Exact Mass536.08
IUPAC Name2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc2c1=O
InChIInChI=1S/C27H25BrN2O3S/c1-17(2)14-30-25(31)22-10-6-7-11-23(22)29-27(30)34-16-20-13-21(28)12-19-15-32-26(33-24(19)20)18-8-4-3-5-9-18/h3-13,17,26H,14-16H2,1-2H3/t26-/m0/s1
InChIKeyWIQNPRFNBLVYJE-SANMLTNESA-N
XLogP6.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one with MolForge

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Related Compounds

2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41059438
2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazole
CID 41136813
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365371
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
CID 3257790
6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618729
N-cyclopentyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3620871
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875394
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2403457

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 2560873) is 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc2c1=O.
What is the InChIKey of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is WIQNPRFNBLVYJE-SANMLTNESA-N. The full InChI is InChI=1S/C27H25BrN2O3S/c1-17(2)14-30-25(31)22-10-6-7-11-23(22)29-27(30)34-16-20-13-21(28)12-19-15-32-26(33-24(19)20)18-8-4-3-5-9-18/h3-13,17,26H,14-16H2,1-2H3/t26-/m0/s1.
What are the key properties of 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 537.48 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 2560873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).