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

C19H22BrN3O2S — CID 2978446

IUPAC6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESC=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H22BrN3O2S/c1-13(2)11-23-18(25)15-10-14(20)6-7-16(15)21-19(23)26-12-17(24)22-8-4-3-5-9-22/h6-7,10H,1,3-5,8-9,11-12H2,2H3
InChIKeyDUFSZJDSHGOIJD-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.84
Rot. Bonds5

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

6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one (PubChem CID 2978446) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
PubChem CID2978446
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Name6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESC=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H22BrN3O2S/c1-13(2)11-23-18(25)15-10-14(20)6-7-16(15)21-19(23)26-12-17(24)22-8-4-3-5-9-22/h6-7,10H,1,3-5,8-9,11-12H2,2H3
InChIKeyDUFSZJDSHGOIJD-UHFFFAOYSA-N
XLogP3.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472
ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1291119
6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 6456841
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 46806429
6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 2959841
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide
CID 177325801
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135657295
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1243022

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one (CID 2978446) is 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one is C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
The InChIKey is DUFSZJDSHGOIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c1-13(2)11-23-18(25)15-10-14(20)6-7-16(15)21-19(23)26-12-17(24)22-8-4-3-5-9-22/h6-7,10H,1,3-5,8-9,11-12H2,2H3.
What are the key properties of 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one?
6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one has a molecular weight of 436.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 2978446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).