4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

C21H14N2OS — CID 2158341

IUPAC4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(CSc3ncnc4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C21H14N2OS/c1-2-9-16-14(6-1)7-5-8-15(16)12-25-21-20-19(22-13-23-21)17-10-3-4-11-18(17)24-20/h1-11,13H,12H2
InChIKeyPIAAOVIXPWVAHL-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.82
Rot. Bonds3

About 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine

4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2158341) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2158341
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(CSc3ncnc4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C21H14N2OS/c1-2-9-16-14(6-1)7-5-8-15(16)12-25-21-20-19(22-13-23-21)17-10-3-4-11-18(17)24-20/h1-11,13H,12H2
InChIKeyPIAAOVIXPWVAHL-UHFFFAOYSA-N
XLogP5.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine (CID 2158341) is 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(CSc3ncnc4c3oc3ccccc34)cccc2c1.
What is the InChIKey of 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is PIAAOVIXPWVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-2-9-16-14(6-1)7-5-8-15(16)12-25-21-20-19(22-13-23-21)17-10-3-4-11-18(17)24-20/h1-11,13H,12H2.
What are the key properties of 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine?
4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 342.42 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2158341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).