7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one

C14H17BrN2O3S — CID 103710587

IUPAC7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cnc2cc(Br)ccc2c1=O
InChIInChI=1S/C14H17BrN2O3S/c1-14(2,3)21(19,20)7-6-17-9-16-12-8-10(15)4-5-11(12)13(17)18/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBHQJGTINDJBSEV-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.37
Rot. Bonds3

About 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one

7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one (PubChem CID 103710587) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one
PubChem CID103710587
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cnc2cc(Br)ccc2c1=O
InChIInChI=1S/C14H17BrN2O3S/c1-14(2,3)21(19,20)7-6-17-9-16-12-8-10(15)4-5-11(12)13(17)18/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBHQJGTINDJBSEV-UHFFFAOYSA-N
XLogP2.37
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one
CID 78961139
7-bromo-3-(2-phenylethyl)quinazolin-4-one
CID 79035663
2-(7-bromo-4-oxoquinazolin-3-yl)-N,N-dimethylacetamide
CID 78961217
7-bromo-3-pent-4-enylquinazolin-4-one
CID 78992940
7-bromo-3-[2-(2-methylpropoxy)ethyl]quinazolin-4-one
CID 106455785
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
7-bromo-3-[(E)-3-chloroprop-2-enyl]quinazolin-4-one
CID 81435822
7-bromo-3-[(4-bromo-2-chlorophenyl)methyl]quinazolin-4-one
CID 115626505
7-bromo-3-propylquinazolin-4-one;7-bromo-3H-quinazolin-4-one;1-iodopropane
CID 157465829
6-bromo-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 62563754
6-bromo-3-[2-(2-methylbutan-2-ylamino)ethyl]quinazolin-4-one
CID 62563597
7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one
CID 115299850

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one?
The IUPAC name of 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one (CID 103710587) is 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one?
The canonical SMILES for 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one is CC(C)(C)S(=O)(=O)CCn1cnc2cc(Br)ccc2c1=O.
What is the InChIKey of 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one?
The InChIKey is BHQJGTINDJBSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-14(2,3)21(19,20)7-6-17-9-16-12-8-10(15)4-5-11(12)13(17)18/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one?
7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one has a molecular weight of 373.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one is sourced from PubChem (CID 103710587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).