4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine

C17H11FN2OS — CID 663391

IUPAC4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1ccccc1CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C17H11FN2OS/c18-13-7-3-1-5-11(13)9-22-17-16-15(19-10-20-17)12-6-2-4-8-14(12)21-16/h1-8,10H,9H2
InChIKeyXJIAFXBLMMIRJR-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.81
Rot. Bonds3

About 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine

4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 663391) has the molecular formula C17H11FN2OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID663391
Molecular FormulaC17H11FN2OS
Molecular Weight310.35 g/mol
Exact Mass310.06
IUPAC Name4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1ccccc1CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C17H11FN2OS/c18-13-7-3-1-5-11(13)9-22-17-16-15(19-10-20-17)12-6-2-4-8-14(12)21-16/h1-8,10H,9H2
InChIKeyXJIAFXBLMMIRJR-UHFFFAOYSA-N
XLogP4.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (CID 663391) is 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is Fc1ccccc1CSc1ncnc2c1oc1ccccc12.
What is the InChIKey of 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is XJIAFXBLMMIRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2OS/c18-13-7-3-1-5-11(13)9-22-17-16-15(19-10-20-17)12-6-2-4-8-14(12)21-16/h1-8,10H,9H2.
What are the key properties of 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 310.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 663391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).