2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone

C18H12N2O2S — CID 4664256

IUPAC2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)c1ccccc1
InChIInChI=1S/C18H12N2O2S/c21-14(12-6-2-1-3-7-12)10-23-18-17-16(19-11-20-18)13-8-4-5-9-15(13)22-17/h1-9,11H,10H2
InChIKeyJRZPURRSSLFOQX-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.35
Rot. Bonds4

About 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone (PubChem CID 4664256) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone
PubChem CID4664256
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)c1ccccc1
InChIInChI=1S/C18H12N2O2S/c21-14(12-6-2-1-3-7-12)10-23-18-17-16(19-11-20-18)13-8-4-5-9-15(13)22-17/h1-9,11H,10H2
InChIKeyJRZPURRSSLFOQX-UHFFFAOYSA-N
XLogP4.35
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.35
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-phenylethanone?
The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone (CID 4664256) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone.
What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone?
The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone is O=C(CSc1ncnc2c1oc1ccccc12)c1ccccc1.
What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone?
The InChIKey is JRZPURRSSLFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c21-14(12-6-2-1-3-7-12)10-23-18-17-16(19-11-20-18)13-8-4-5-9-15(13)22-17/h1-9,11H,10H2.
What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone?
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-phenylethanone has a molecular weight of 320.37 g/mol, XLogP of 4.35, 4 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-phenylethanone is sourced from PubChem (CID 4664256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).