2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one

C12H6BrClN2OS — CID 135403815

IUPAC2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cs2)nc2ccc(Cl)cc12
InChIInChI=1S/C12H6BrClN2OS/c13-6-3-10(18-5-6)11-15-9-2-1-7(14)4-8(9)12(17)16-11/h1-5H,(H,15,16,17)
InChIKeyUWYONVIQOHFPEK-UHFFFAOYSA-N
MW341.62 g/mol
LogP4.07
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one

2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one (PubChem CID 135403815) has the molecular formula C12H6BrClN2OS and a molecular weight of 341.62 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one
PubChem CID135403815
Molecular FormulaC12H6BrClN2OS
Molecular Weight341.62 g/mol
Exact Mass339.91
IUPAC Name2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cs2)nc2ccc(Cl)cc12
InChIInChI=1S/C12H6BrClN2OS/c13-6-3-10(18-5-6)11-15-9-2-1-7(14)4-8(9)12(17)16-11/h1-5H,(H,15,16,17)
InChIKeyUWYONVIQOHFPEK-UHFFFAOYSA-N
XLogP4.07
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one (CID 135403815) is 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(Br)cs2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one?
The InChIKey is UWYONVIQOHFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN2OS/c13-6-3-10(18-5-6)11-15-9-2-1-7(14)4-8(9)12(17)16-11/h1-5H,(H,15,16,17).
What are the key properties of 2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one?
2-(4-bromothiophen-2-yl)-6-chloro-3H-quinazolin-4-one has a molecular weight of 341.62 g/mol, XLogP of 4.07, 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)-6-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135403815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).