2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one

C22H25BrN2O3S — CID 2190746

IUPAC2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one
SMILESCCOC(CCn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C22H25BrN2O3S/c1-3-27-20(28-4-2)12-13-25-21(26)18-10-5-6-11-19(18)24-22(25)29-15-16-8-7-9-17(23)14-16/h5-11,14,20H,3-4,12-13,15H2,1-2H3
InChIKeyNWUNBYPVZPOGOC-UHFFFAOYSA-N
MW477.42 g/mol
LogP5.24
Rot. Bonds10

About 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one

2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one (PubChem CID 2190746) has the molecular formula C22H25BrN2O3S and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one
PubChem CID2190746
Molecular FormulaC22H25BrN2O3S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one
SMILESCCOC(CCn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C22H25BrN2O3S/c1-3-27-20(28-4-2)12-13-25-21(26)18-10-5-6-11-19(18)24-22(25)29-15-16-8-7-9-17(23)14-16/h5-11,14,20H,3-4,12-13,15H2,1-2H3
InChIKeyNWUNBYPVZPOGOC-UHFFFAOYSA-N
XLogP5.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5158909
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one (CID 2190746) is 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one is CCOC(CCn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O)OCC.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one?
The InChIKey is NWUNBYPVZPOGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3S/c1-3-27-20(28-4-2)12-13-25-21(26)18-10-5-6-11-19(18)24-22(25)29-15-16-8-7-9-17(23)14-16/h5-11,14,20H,3-4,12-13,15H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one?
2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one has a molecular weight of 477.42 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one is sourced from PubChem (CID 2190746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).