2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one

C19H15BrN2OS — CID 71624807

IUPAC2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
SMILESCN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(Br)s1
InChIInChI=1S/C19H15BrN2OS/c1-21-15-10-6-5-9-14(15)19(23)22(13-7-3-2-4-8-13)18(21)16-11-12-17(20)24-16/h2-12,18H,1H3
InChIKeyWMDGJNMTRFELFN-UHFFFAOYSA-N
MW399.31 g/mol
LogP5.31
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one

2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one (PubChem CID 71624807) has the molecular formula C19H15BrN2OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
PubChem CID71624807
Molecular FormulaC19H15BrN2OS
Molecular Weight399.31 g/mol
Exact Mass398.01
IUPAC Name2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one
SMILESCN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(Br)s1
InChIInChI=1S/C19H15BrN2OS/c1-21-15-10-6-5-9-14(15)19(23)22(13-7-3-2-4-8-13)18(21)16-11-12-17(20)24-16/h2-12,18H,1H3
InChIKeyWMDGJNMTRFELFN-UHFFFAOYSA-N
XLogP5.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one (CID 71624807) is 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one is CN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
The InChIKey is WMDGJNMTRFELFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2OS/c1-21-15-10-6-5-9-14(15)19(23)22(13-7-3-2-4-8-13)18(21)16-11-12-17(20)24-16/h2-12,18H,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one?
2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one has a molecular weight of 399.31 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-methyl-3-phenyl-2H-quinazolin-4-one is sourced from PubChem (CID 71624807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).