2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine

C23H28N2S — CID 68994368

IUPAC2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine
SMILESCN1Cc2cc(C(C)(C)N(C)C)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C23H28N2S/c1-23(2,24(3)4)19-7-8-20-18(13-19)14-25(5)15-21(20)16-6-9-22-17(12-16)10-11-26-22/h6-13,21H,14-15H2,1-5H3
InChIKeySPMYEIAYXQXPIR-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.28
Rot. Bonds3

About 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine

2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine (PubChem CID 68994368) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine
PubChem CID68994368
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine
SMILESCN1Cc2cc(C(C)(C)N(C)C)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C23H28N2S/c1-23(2,24(3)4)19-7-8-20-18(13-19)14-25(5)15-21(20)16-6-9-22-17(12-16)10-11-26-22/h6-13,21H,14-15H2,1-5H3
InChIKeySPMYEIAYXQXPIR-UHFFFAOYSA-N
XLogP5.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine?
The IUPAC name of 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine (CID 68994368) is 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine?
The canonical SMILES for 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine is CN1Cc2cc(C(C)(C)N(C)C)ccc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine?
The InChIKey is SPMYEIAYXQXPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S/c1-23(2,24(3)4)19-7-8-20-18(13-19)14-25(5)15-21(20)16-6-9-22-17(12-16)10-11-26-22/h6-13,21H,14-15H2,1-5H3.
What are the key properties of 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine?
2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine has a molecular weight of 364.56 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 68994368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).