(5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium

C15H14BrClN3OS+ — CID 135811812

IUPAC(5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1ccc(Br)s1
InChIInChI=1S/C15H13BrClN3OS/c1-20(7-10-3-5-13(16)22-10)8-14-18-12-6-9(17)2-4-11(12)15(21)19-14/h2-6H,7-8H2,1H3,(H,18,19,21)/p+1
InChIKeyCRUYVILJRISEDJ-UHFFFAOYSA-O
MW399.72 g/mol
LogP2.62
Rot. Bonds4

About (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium

(5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium (PubChem CID 135811812) has the molecular formula C15H14BrClN3OS+ and a molecular weight of 399.72 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium
PubChem CID135811812
Molecular FormulaC15H14BrClN3OS+
Molecular Weight399.72 g/mol
Exact Mass397.97
IUPAC Name(5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1ccc(Br)s1
InChIInChI=1S/C15H13BrClN3OS/c1-20(7-10-3-5-13(16)22-10)8-14-18-12-6-9(17)2-4-11(12)15(21)19-14/h2-6H,7-8H2,1H3,(H,18,19,21)/p+1
InChIKeyCRUYVILJRISEDJ-UHFFFAOYSA-O
XLogP2.62
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium with MolForge

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 135722530
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012
7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135677170
7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136993685
7-chloro-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135722541
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
2-[[(2-amino-1,3-thiazol-5-yl)methyl-propylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 137032379
7-chloro-2-[[methyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135952239
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
7-chloro-2-(dimethylamino)-3H-quinazolin-4-one
CID 137287755
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-[2-(methylamino)-2-oxoethyl]azanium
CID 135751172

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium (CID 135811812) is (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium is C[NH+](Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium?
The InChIKey is CRUYVILJRISEDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13BrClN3OS/c1-20(7-10-3-5-13(16)22-10)8-14-18-12-6-9(17)2-4-11(12)15(21)19-14/h2-6H,7-8H2,1H3,(H,18,19,21)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium?
(5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium has a molecular weight of 399.72 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium is sourced from PubChem (CID 135811812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).