2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one

C13H11BrN2OS — CID 2799214

IUPAC2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)NC1c1cc(Br)cs1
InChIInChI=1S/C13H11BrN2OS/c1-16-10-5-3-2-4-9(10)13(17)15-12(16)11-6-8(14)7-18-11/h2-7,12H,1H3,(H,15,17)
InChIKeyKKSQLABLZWFWKW-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.39
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one

2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one (PubChem CID 2799214) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one
PubChem CID2799214
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)NC1c1cc(Br)cs1
InChIInChI=1S/C13H11BrN2OS/c1-16-10-5-3-2-4-9(10)13(17)15-12(16)11-6-8(14)7-18-11/h2-7,12H,1H3,(H,15,17)
InChIKeyKKSQLABLZWFWKW-UHFFFAOYSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-2,3-dihydroquinazolin-4-one
CID 52529924
1-methyl-2-(3-nitrophenyl)-2,3-dihydroquinazolin-4-one
CID 14920471
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
CID 18281605
(2S)-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
CID 25347209
2-[(2R)-2-(4-bromothiophen-2-yl)-3-methyl-4-oxo-2H-quinazolin-1-yl]-N-methylacetamide
CID 30872763
(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 95164177
(2S)-2-(3-fluoro-4-methoxyphenyl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 40809665
2-(1-ethyltriazol-4-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 139019578
(2R)-2-(2-fluoropropan-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 139148239
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 167905920
(2S)-2-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 40790488
4-[3-[(2S)-1-methyl-4-oxo-2,3-dihydroquinazolin-2-yl]phenoxy]butanenitrile
CID 95157872

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one (CID 2799214) is 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one is CN1c2ccccc2C(=O)NC1c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
The InChIKey is KKSQLABLZWFWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-16-10-5-3-2-4-9(10)13(17)15-12(16)11-6-8(14)7-18-11/h2-7,12H,1H3,(H,15,17).
What are the key properties of 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one has a molecular weight of 323.22 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 2799214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).