6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C20H19BrN2O3S — CID 31804431

IUPAC6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)c2ccc(C)cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H19BrN2O3S/c1-13-3-5-14(6-4-13)18(24)12-27-20-22-17-8-7-15(21)11-16(17)19(25)23(20)9-10-26-2/h3-8,11H,9-10,12H2,1-2H3
InChIKeyXFXOTNPQBLSQTF-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.09
Rot. Bonds7

About 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 31804431) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID31804431
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)c2ccc(C)cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H19BrN2O3S/c1-13-3-5-14(6-4-13)18(24)12-27-20-22-17-8-7-15(21)11-16(17)19(25)23(20)9-10-26-2/h3-8,11H,9-10,12H2,1-2H3
InChIKeyXFXOTNPQBLSQTF-UHFFFAOYSA-N
XLogP4.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112785030
6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472
6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38837613
2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 42323509
2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyclopropylethyl)acetamide
CID 55403246
(2S)-2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 8643774
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360363
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
2-amino-6-bromo-3-(2-methoxyethyl)quinazolin-4-one
CID 67981775
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
CID 30215783

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 31804431) is 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is COCCn1c(SCC(=O)c2ccc(C)cc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is XFXOTNPQBLSQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-13-3-5-14(6-4-13)18(24)12-27-20-22-17-8-7-15(21)11-16(17)19(25)23(20)9-10-26-2/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 447.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 31804431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).