2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one

C25H23BrN2OS — CID 4253650

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H23BrN2OS/c1-3-17(2)19-10-14-21(15-11-19)28-24(29)22-6-4-5-7-23(22)27-25(28)30-16-18-8-12-20(26)13-9-18/h4-15,17H,3,16H2,1-2H3
InChIKeyBEWCETULIONEQU-UHFFFAOYSA-N
MW479.44 g/mol
LogP6.95
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one

2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one (PubChem CID 4253650) has the molecular formula C25H23BrN2OS and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
PubChem CID4253650
Molecular FormulaC25H23BrN2OS
Molecular Weight479.44 g/mol
Exact Mass478.07
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H23BrN2OS/c1-3-17(2)19-10-14-21(15-11-19)28-24(29)22-6-4-5-7-23(22)27-25(28)30-16-18-8-12-20(26)13-9-18/h4-15,17H,3,16H2,1-2H3
InChIKeyBEWCETULIONEQU-UHFFFAOYSA-N
XLogP6.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 7629175
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 5213988
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 7907724
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162668686
3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3917362
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526601
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one (CID 4253650) is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one is CCC(C)c1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one?
The InChIKey is BEWCETULIONEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2OS/c1-3-17(2)19-10-14-21(15-11-19)28-24(29)22-6-4-5-7-23(22)27-25(28)30-16-18-8-12-20(26)13-9-18/h4-15,17H,3,16H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one has a molecular weight of 479.44 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 4253650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).