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

C18H11F3N2OS — CID 2158339

IUPAC4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C18H11F3N2OS/c19-18(20,21)12-7-5-11(6-8-12)9-25-17-16-15(22-10-23-17)13-3-1-2-4-14(13)24-16/h1-8,10H,9H2
InChIKeyHVEFSWBTZFWZAF-UHFFFAOYSA-N
MW360.36 g/mol
LogP5.69
Rot. Bonds3

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

4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2158339) has the molecular formula C18H11F3N2OS and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2158339
Molecular FormulaC18H11F3N2OS
Molecular Weight360.36 g/mol
Exact Mass360.05
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFC(F)(F)c1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C18H11F3N2OS/c19-18(20,21)12-7-5-11(6-8-12)9-25-17-16-15(22-10-23-17)13-3-1-2-4-14(13)24-16/h1-8,10H,9H2
InChIKeyHVEFSWBTZFWZAF-UHFFFAOYSA-N
XLogP5.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (CID 2158339) is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is FC(F)(F)c1ccc(CSc2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HVEFSWBTZFWZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2OS/c19-18(20,21)12-7-5-11(6-8-12)9-25-17-16-15(22-10-23-17)13-3-1-2-4-14(13)24-16/h1-8,10H,9H2.
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 360.36 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2158339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).