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

C20H22N2OS — CID 118710583

IUPAC2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol
SMILESCN1Cc2cc(NCCO)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C20H22N2OS/c1-22-12-16-11-17(21-7-8-23)3-4-18(16)19(13-22)14-2-5-20-15(10-14)6-9-24-20/h2-6,9-11,19,21,23H,7-8,12-13H2,1H3
InChIKeyAKCCORFIPGKYKO-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.88
Rot. Bonds4

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

2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol (PubChem CID 118710583) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol
PubChem CID118710583
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol
SMILESCN1Cc2cc(NCCO)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C20H22N2OS/c1-22-12-16-11-17(21-7-8-23)3-4-18(16)19(13-22)14-2-5-20-15(10-14)6-9-24-20/h2-6,9-11,19,21,23H,7-8,12-13H2,1H3
InChIKeyAKCCORFIPGKYKO-UHFFFAOYSA-N
XLogP3.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]amino]ethanol?
The IUPAC name of 2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol (CID 118710583) is 2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol is CN1Cc2cc(NCCO)ccc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of 2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol?
The InChIKey is AKCCORFIPGKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-22-12-16-11-17(21-7-8-23)3-4-18(16)19(13-22)14-2-5-20-15(10-14)6-9-24-20/h2-6,9-11,19,21,23H,7-8,12-13H2,1H3.
What are the key properties of 2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol?
2-[[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]ethanol has a molecular weight of 338.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]amino]ethanol is sourced from PubChem (CID 118710583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).