6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one

C22H22BrN3O3S — CID 6456841

IUPAC6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-29-17-8-6-16(7-9-17)26-21(28)18-13-15(23)5-10-19(18)24-22(26)30-14-20(27)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyUPHATUZTLVKQBK-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.26
Rot. Bonds5

About 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one

6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one (PubChem CID 6456841) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
PubChem CID6456841
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-29-17-8-6-16(7-9-17)26-21(28)18-13-15(23)5-10-19(18)24-22(26)30-14-20(27)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyUPHATUZTLVKQBK-UHFFFAOYSA-N
XLogP4.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2978446
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 7876762

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
The IUPAC name of 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one (CID 6456841) is 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one is COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
The InChIKey is UPHATUZTLVKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-29-17-8-6-16(7-9-17)26-21(28)18-13-15(23)5-10-19(18)24-22(26)30-14-20(27)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one has a molecular weight of 488.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 6456841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).