4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine

C17H12N2OS — CID 3131853

IUPAC4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C17H12N2OS/c1-2-6-12(7-3-1)10-21-17-16-15(18-11-19-17)13-8-4-5-9-14(13)20-16/h1-9,11H,10H2
InChIKeyYCBDARXMAVVTDR-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.67
Rot. Bonds3

About 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine

4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 3131853) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID3131853
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C17H12N2OS/c1-2-6-12(7-3-1)10-21-17-16-15(18-11-19-17)13-8-4-5-9-14(13)20-16/h1-9,11H,10H2
InChIKeyYCBDARXMAVVTDR-UHFFFAOYSA-N
XLogP4.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine (CID 3131853) is 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(CSc2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is YCBDARXMAVVTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c1-2-6-12(7-3-1)10-21-17-16-15(18-11-19-17)13-8-4-5-9-14(13)20-16/h1-9,11H,10H2.
What are the key properties of 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 292.36 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 3131853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).