7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C15H14Br2N2OS — CID 80534249

IUPAC7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCNC(c1ccc2c(c1)C(=O)NCC2)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H14Br2N2OS/c1-18-13(12-7-11(16)14(17)21-12)9-3-2-8-4-5-19-15(20)10(8)6-9/h2-3,6-7,13,18H,4-5H2,1H3,(H,19,20)
InChIKeyVHMPHMZJZMDILA-UHFFFAOYSA-N
MW430.17 g/mol
LogP3.87
Rot. Bonds3

About 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 80534249) has the molecular formula C15H14Br2N2OS and a molecular weight of 430.17 g/mol. Its IUPAC name is 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID80534249
Molecular FormulaC15H14Br2N2OS
Molecular Weight430.17 g/mol
Exact Mass427.92
IUPAC Name7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCNC(c1ccc2c(c1)C(=O)NCC2)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H14Br2N2OS/c1-18-13(12-7-11(16)14(17)21-12)9-3-2-8-4-5-19-15(20)10(8)6-9/h2-3,6-7,13,18H,4-5H2,1H3,(H,19,20)
InChIKeyVHMPHMZJZMDILA-UHFFFAOYSA-N
XLogP3.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.17
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-[(4,5-dibromothiophen-2-yl)-(methylamino)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-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 80534249) is 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one is CNC(c1ccc2c(c1)C(=O)NCC2)c1cc(Br)c(Br)s1.
What is the InChIKey of 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VHMPHMZJZMDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2OS/c1-18-13(12-7-11(16)14(17)21-12)9-3-2-8-4-5-19-15(20)10(8)6-9/h2-3,6-7,13,18H,4-5H2,1H3,(H,19,20).
What are the key properties of 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 430.17 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 80534249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).