3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one

C16H14BrN3OS — CID 53366677

IUPAC3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCc1ccc2nc(SCc3cccc(Br)c3)n(N)c(=O)c2c1
InChIInChI=1S/C16H14BrN3OS/c1-10-5-6-14-13(7-10)15(21)20(18)16(19-14)22-9-11-3-2-4-12(17)8-11/h2-8H,9,18H2,1H3
InChIKeyJKWQWMQEIYYSPS-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.47
Rot. Bonds3

About 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one

3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one (PubChem CID 53366677) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one
PubChem CID53366677
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one
SMILESCc1ccc2nc(SCc3cccc(Br)c3)n(N)c(=O)c2c1
InChIInChI=1S/C16H14BrN3OS/c1-10-5-6-14-13(7-10)15(21)20(18)16(19-14)22-9-11-3-2-4-12(17)8-11/h2-8H,9,18H2,1H3
InChIKeyJKWQWMQEIYYSPS-UHFFFAOYSA-N
XLogP3.47
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one (CID 53366677) is 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one is Cc1ccc2nc(SCc3cccc(Br)c3)n(N)c(=O)c2c1.
What is the InChIKey of 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one?
The InChIKey is JKWQWMQEIYYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-10-5-6-14-13(7-10)15(21)20(18)16(19-14)22-9-11-3-2-4-12(17)8-11/h2-8H,9,18H2,1H3.
What are the key properties of 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one?
3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one has a molecular weight of 376.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 53366677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).