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

C16H13BrN2OS — CID 1256124

IUPAC2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C16H13BrN2OS/c1-19-15(20)13-7-2-3-8-14(13)18-16(19)21-10-11-5-4-6-12(17)9-11/h2-9H,10H2,1H3
InChIKeyYYMARUSJQJJUKG-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.99
Rot. Bonds3

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

2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 1256124) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID1256124
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C16H13BrN2OS/c1-19-15(20)13-7-2-3-8-14(13)18-16(19)21-10-11-5-4-6-12(17)9-11/h2-9H,10H2,1H3
InChIKeyYYMARUSJQJJUKG-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one (CID 1256124) is 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is YYMARUSJQJJUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-19-15(20)13-7-2-3-8-14(13)18-16(19)21-10-11-5-4-6-12(17)9-11/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one?
2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 361.26 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 1256124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).