(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone

C15H15BrN2OS — CID 114522957

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCc3cccc(N)c3C2)sc1Br
InChIInChI=1S/C15H15BrN2OS/c1-9-7-13(20-14(9)16)15(19)18-6-5-10-3-2-4-12(17)11(10)8-18/h2-4,7H,5-6,8,17H2,1H3
InChIKeyGQIIECHFZXUGMR-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.60
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone (PubChem CID 114522957) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
PubChem CID114522957
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCc3cccc(N)c3C2)sc1Br
InChIInChI=1S/C15H15BrN2OS/c1-9-7-13(20-14(9)16)15(19)18-6-5-10-3-2-4-12(17)11(10)8-18/h2-4,7H,5-6,8,17H2,1H3
InChIKeyGQIIECHFZXUGMR-UHFFFAOYSA-N
XLogP3.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 79933620
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672290
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 107730011
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
CID 114522888
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,2-oxazol-5-yl)methanone
CID 114522729
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 83212525

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone (CID 114522957) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCc3cccc(N)c3C2)sc1Br.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The InChIKey is GQIIECHFZXUGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-9-7-13(20-14(9)16)15(19)18-6-5-10-3-2-4-12(17)11(10)8-18/h2-4,7H,5-6,8,17H2,1H3.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone has a molecular weight of 351.27 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 114522957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).