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

C20H12N2O3S — CID 2029081

IUPAC1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C20H12N2O3S/c23-14(17-9-12-5-1-3-7-15(12)24-17)10-26-20-19-18(21-11-22-20)13-6-2-4-8-16(13)25-19/h1-9,11H,10H2
InChIKeySLMSWFJNCQYUIS-UHFFFAOYSA-N
MW360.39 g/mol
LogP5.10
Rot. Bonds4

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

1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone (PubChem CID 2029081) has the molecular formula C20H12N2O3S and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
PubChem CID2029081
Molecular FormulaC20H12N2O3S
Molecular Weight360.39 g/mol
Exact Mass360.06
IUPAC Name1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C20H12N2O3S/c23-14(17-9-12-5-1-3-7-15(12)24-17)10-26-20-19-18(21-11-22-20)13-6-2-4-8-16(13)25-19/h1-9,11H,10H2
InChIKeySLMSWFJNCQYUIS-UHFFFAOYSA-N
XLogP5.10
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone (CID 2029081) is 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone is O=C(CSc1ncnc2c1oc1ccccc12)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
The InChIKey is SLMSWFJNCQYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3S/c23-14(17-9-12-5-1-3-7-15(12)24-17)10-26-20-19-18(21-11-22-20)13-6-2-4-8-16(13)25-19/h1-9,11H,10H2.
What are the key properties of 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone?
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone has a molecular weight of 360.39 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone is sourced from PubChem (CID 2029081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).