2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one

C23H19BrN2OS — CID 4657483

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H19BrN2OS/c1-15-7-12-21(16(2)13-15)26-22(27)19-5-3-4-6-20(19)25-23(26)28-14-17-8-10-18(24)11-9-17/h3-13H,14H2,1-2H3
InChIKeySJZLECZFZKYGIN-UHFFFAOYSA-N
MW451.39 g/mol
LogP6.06
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one

2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one (PubChem CID 4657483) has the molecular formula C23H19BrN2OS and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
PubChem CID4657483
Molecular FormulaC23H19BrN2OS
Molecular Weight451.39 g/mol
Exact Mass450.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H19BrN2OS/c1-15-7-12-21(16(2)13-15)26-22(27)19-5-3-4-6-20(19)25-23(26)28-14-17-8-10-18(24)11-9-17/h3-13H,14H2,1-2H3
InChIKeySJZLECZFZKYGIN-UHFFFAOYSA-N
XLogP6.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 112802932
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
4-[[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27356270
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one (CID 4657483) is 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
The InChIKey is SJZLECZFZKYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2OS/c1-15-7-12-21(16(2)13-15)26-22(27)19-5-3-4-6-20(19)25-23(26)28-14-17-8-10-18(24)11-9-17/h3-13H,14H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one has a molecular weight of 451.39 g/mol, XLogP of 6.06, 4 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-(2,4-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 4657483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).