1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone

C17H15N3O2S — CID 2100259

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
SMILESO=C(COc1ncnc2sccc12)N1CCc2ccccc2C1
InChIInChI=1S/C17H15N3O2S/c21-15(20-7-5-12-3-1-2-4-13(12)9-20)10-22-16-14-6-8-23-17(14)19-11-18-16/h1-4,6,8,11H,5,7,9-10H2
InChIKeyGICXATMBFJWYDL-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.65
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone (PubChem CID 2100259) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
PubChem CID2100259
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
SMILESO=C(COc1ncnc2sccc12)N1CCc2ccccc2C1
InChIInChI=1S/C17H15N3O2S/c21-15(20-7-5-12-3-1-2-4-13(12)9-20)10-22-16-14-6-8-23-17(14)19-11-18-16/h1-4,6,8,11H,5,7,9-10H2
InChIKeyGICXATMBFJWYDL-UHFFFAOYSA-N
XLogP2.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone (CID 2100259) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone is O=C(COc1ncnc2sccc12)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The InChIKey is GICXATMBFJWYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-15(20-7-5-12-3-1-2-4-13(12)9-20)10-22-16-14-6-8-23-17(14)19-11-18-16/h1-4,6,8,11H,5,7,9-10H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone has a molecular weight of 325.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone is sourced from PubChem (CID 2100259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).