2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine

C21H13N3OS — CID 4562069

IUPAC2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(Sc3ccccn3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C21H13N3OS/c1-2-8-14(9-3-1)20-23-18-15-10-4-5-11-16(15)25-19(18)21(24-20)26-17-12-6-7-13-22-17/h1-13H
InChIKeyCZAXKZLQWOGCBT-UHFFFAOYSA-N
MW355.42 g/mol
LogP5.59
Rot. Bonds3

About 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 4562069) has the molecular formula C21H13N3OS and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID4562069
Molecular FormulaC21H13N3OS
Molecular Weight355.42 g/mol
Exact Mass355.08
IUPAC Name2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(Sc3ccccn3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C21H13N3OS/c1-2-8-14(9-3-1)20-23-18-15-10-4-5-11-16(15)25-19(18)21(24-20)26-17-12-6-7-13-22-17/h1-13H
InChIKeyCZAXKZLQWOGCBT-UHFFFAOYSA-N
XLogP5.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine (CID 4562069) is 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(Sc3ccccn3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is CZAXKZLQWOGCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3OS/c1-2-8-14(9-3-1)20-23-18-15-10-4-5-11-16(15)25-19(18)21(24-20)26-17-12-6-7-13-22-17/h1-13H.
What are the key properties of 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 355.42 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-pyridin-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 4562069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).