2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H17N3O2S — CID 663956

IUPAC2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21
InChIInChI=1S/C21H17N3O2S/c25-18(24-11-5-7-14-6-1-3-9-16(14)24)12-27-21-20-19(22-13-23-21)15-8-2-4-10-17(15)26-20/h1-4,6,8-10,13H,5,7,11-12H2
InChIKeyPKZDUEUZDLPGLZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.45
Rot. Bonds3

About 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 663956) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID663956
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21
InChIInChI=1S/C21H17N3O2S/c25-18(24-11-5-7-14-6-1-3-9-16(14)24)12-27-21-20-19(22-13-23-21)15-8-2-4-10-17(15)26-20/h1-4,6,8-10,13H,5,7,11-12H2
InChIKeyPKZDUEUZDLPGLZ-UHFFFAOYSA-N
XLogP4.45
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 663956) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21.
What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is PKZDUEUZDLPGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c25-18(24-11-5-7-14-6-1-3-9-16(14)24)12-27-21-20-19(22-13-23-21)15-8-2-4-10-17(15)26-20/h1-4,6,8-10,13H,5,7,11-12H2.
What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 375.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 663956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).