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

C19H20N2S — CID 68994389

IUPAC[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine
SMILESCN1Cc2cc(CN)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C19H20N2S/c1-21-11-16-8-13(10-20)2-4-17(16)18(12-21)14-3-5-19-15(9-14)6-7-22-19/h2-9,18H,10-12,20H2,1H3
InChIKeyREFDLFNZTJITBX-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.94
Rot. Bonds2

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

[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine (PubChem CID 68994389) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine.

Molecular Properties

Compound Name[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine
PubChem CID68994389
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine
SMILESCN1Cc2cc(CN)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C19H20N2S/c1-21-11-16-8-13(10-20)2-4-17(16)18(12-21)14-3-5-19-15(9-14)6-7-22-19/h2-9,18H,10-12,20H2,1H3
InChIKeyREFDLFNZTJITBX-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine?
The IUPAC name of [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine (CID 68994389) is [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine.
What is the SMILES notation for [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine?
The canonical SMILES for [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine is CN1Cc2cc(CN)ccc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine?
The InChIKey is REFDLFNZTJITBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-21-11-16-8-13(10-20)2-4-17(16)18(12-21)14-3-5-19-15(9-14)6-7-22-19/h2-9,18H,10-12,20H2,1H3.
What are the key properties of [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine?
[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine has a molecular weight of 308.45 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine is sourced from PubChem (CID 68994389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).