3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone

C19H16N2OS — CID 11508028

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccncc2)s1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16N2OS/c22-19(21-12-9-14-3-1-2-4-16(14)13-21)18-6-5-17(23-18)15-7-10-20-11-8-15/h1-8,10-11H,9,12-13H2
InChIKeyDAMIBMHEBPWWJW-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.01
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone (PubChem CID 11508028) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone
PubChem CID11508028
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone
SMILESO=C(c1ccc(-c2ccncc2)s1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16N2OS/c22-19(21-12-9-14-3-1-2-4-16(14)13-21)18-6-5-17(23-18)15-7-10-20-11-8-15/h1-8,10-11H,9,12-13H2
InChIKeyDAMIBMHEBPWWJW-UHFFFAOYSA-N
XLogP4.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone (CID 11508028) is 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone is O=C(c1ccc(-c2ccncc2)s1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone?
The InChIKey is DAMIBMHEBPWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS/c22-19(21-12-9-14-3-1-2-4-16(14)13-21)18-6-5-17(23-18)15-7-10-20-11-8-15/h1-8,10-11H,9,12-13H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone has a molecular weight of 320.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(5-pyridin-4-ylthiophen-2-yl)methanone is sourced from PubChem (CID 11508028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).