2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C21H19N3OS2 — CID 17409854

IUPAC2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19N3OS2/c1-13(24-9-8-14-5-2-3-6-15(14)11-24)19-22-20(25)18-16(12-27-21(18)23-19)17-7-4-10-26-17/h2-7,10,12-13H,8-9,11H2,1H3,(H,22,23,25)
InChIKeyQXPJDRALLALXBY-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.83
Rot. Bonds3

About 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 17409854) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID17409854
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19N3OS2/c1-13(24-9-8-14-5-2-3-6-15(14)11-24)19-22-20(25)18-16(12-27-21(18)23-19)17-7-4-10-26-17/h2-7,10,12-13H,8-9,11H2,1H3,(H,22,23,25)
InChIKeyQXPJDRALLALXBY-UHFFFAOYSA-N
XLogP4.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 17409854) is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CC(c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QXPJDRALLALXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-13(24-9-8-14-5-2-3-6-15(14)11-24)19-22-20(25)18-16(12-27-21(18)23-19)17-7-4-10-26-17/h2-7,10,12-13H,8-9,11H2,1H3,(H,22,23,25).
What are the key properties of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 393.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17409854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).