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

C20H12N2OS — CID 5234163

IUPAC4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(Sc3ncnc4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C20H12N2OS/c1-2-6-14-11-15(10-9-13(14)5-1)24-20-19-18(21-12-22-20)16-7-3-4-8-17(16)23-19/h1-12H
InChIKeyIPTYCPZMKHBHIV-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.68
Rot. Bonds2

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

4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 5234163) has the molecular formula C20H12N2OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID5234163
Molecular FormulaC20H12N2OS
Molecular Weight328.40 g/mol
Exact Mass328.07
IUPAC Name4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(Sc3ncnc4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C20H12N2OS/c1-2-6-14-11-15(10-9-13(14)5-1)24-20-19-18(21-12-22-20)16-7-3-4-8-17(16)23-19/h1-12H
InChIKeyIPTYCPZMKHBHIV-UHFFFAOYSA-N
XLogP5.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine (CID 5234163) is 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc(Sc3ncnc4c3oc3ccccc34)ccc2c1.
What is the InChIKey of 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IPTYCPZMKHBHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2OS/c1-2-6-14-11-15(10-9-13(14)5-1)24-20-19-18(21-12-22-20)16-7-3-4-8-17(16)23-19/h1-12H.
What are the key properties of 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine?
4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 328.40 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-ylsulfanyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 5234163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).