7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C15H15BrN2OS — CID 79982036

IUPAC7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(C(N)c2ccc3c(c2)C(=O)NCC3)sc1Br
InChIInChI=1S/C15H15BrN2OS/c1-8-6-12(20-14(8)16)13(17)10-3-2-9-4-5-18-15(19)11(9)7-10/h2-3,6-7,13H,4-5,17H2,1H3,(H,18,19)
InChIKeyGQENPVFAIOHZAV-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.15
Rot. Bonds2

About 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 79982036) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID79982036
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(C(N)c2ccc3c(c2)C(=O)NCC3)sc1Br
InChIInChI=1S/C15H15BrN2OS/c1-8-6-12(20-14(8)16)13(17)10-3-2-9-4-5-18-15(19)11(9)7-10/h2-3,6-7,13H,4-5,17H2,1H3,(H,18,19)
InChIKeyGQENPVFAIOHZAV-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 79982036) is 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is Cc1cc(C(N)c2ccc3c(c2)C(=O)NCC3)sc1Br.
What is the InChIKey of 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GQENPVFAIOHZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-8-6-12(20-14(8)16)13(17)10-3-2-9-4-5-18-15(19)11(9)7-10/h2-3,6-7,13H,4-5,17H2,1H3,(H,18,19).
What are the key properties of 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 351.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 79982036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).