3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C19H21NOS — CID 4015631

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCC1CCc2c(C(=O)N3CCc4ccccc4C3)csc2C1
InChIInChI=1S/C19H21NOS/c1-13-6-7-16-17(12-22-18(16)10-13)19(21)20-9-8-14-4-2-3-5-15(14)11-20/h2-5,12-13H,6-11H2,1H3
InChIKeyXYARAKZZNUXILG-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.07
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 4015631) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID4015631
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCC1CCc2c(C(=O)N3CCc4ccccc4C3)csc2C1
InChIInChI=1S/C19H21NOS/c1-13-6-7-16-17(12-22-18(16)10-13)19(21)20-9-8-14-4-2-3-5-15(14)11-20/h2-5,12-13H,6-11H2,1H3
InChIKeyXYARAKZZNUXILG-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 4015631) is 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is CC1CCc2c(C(=O)N3CCc4ccccc4C3)csc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is XYARAKZZNUXILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-13-6-7-16-17(12-22-18(16)10-13)19(21)20-9-8-14-4-2-3-5-15(14)11-20/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 311.45 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 4015631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).