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

C21H24N2S — CID 69000395

IUPAC1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C21H24N2S/c1-22(2)12-15-4-6-19-18(10-15)13-23(3)14-20(19)16-5-7-21-17(11-16)8-9-24-21/h4-11,20H,12-14H2,1-3H3
InChIKeyBDLAKWIEWPJWSY-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.54
Rot. Bonds3

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

1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine (PubChem CID 69000395) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine
PubChem CID69000395
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C21H24N2S/c1-22(2)12-15-4-6-19-18(10-15)13-23(3)14-20(19)16-5-7-21-17(11-16)8-9-24-21/h4-11,20H,12-14H2,1-3H3
InChIKeyBDLAKWIEWPJWSY-UHFFFAOYSA-N
XLogP4.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine (CID 69000395) is 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1.
What is the InChIKey of 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine?
The InChIKey is BDLAKWIEWPJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S/c1-22(2)12-15-4-6-19-18(10-15)13-23(3)14-20(19)16-5-7-21-17(11-16)8-9-24-21/h4-11,20H,12-14H2,1-3H3.
What are the key properties of 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine?
1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine has a molecular weight of 336.50 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 69000395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).