3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one

C15H13NO2S — CID 75509815

IUPAC3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CSCc2ccco2)cc2ccccc12
InChIInChI=1S/C15H13NO2S/c17-15-14-6-2-1-4-11(14)8-12(16-15)9-19-10-13-5-3-7-18-13/h1-8H,9-10H2,(H,16,17)
InChIKeyLYBVZQATEBGDGI-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.55
Rot. Bonds4

About 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one

3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one (PubChem CID 75509815) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one
PubChem CID75509815
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CSCc2ccco2)cc2ccccc12
InChIInChI=1S/C15H13NO2S/c17-15-14-6-2-1-4-11(14)8-12(16-15)9-19-10-13-5-3-7-18-13/h1-8H,9-10H2,(H,16,17)
InChIKeyLYBVZQATEBGDGI-UHFFFAOYSA-N
XLogP3.55
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one (CID 75509815) is 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one is O=c1[nH]c(CSCc2ccco2)cc2ccccc12.
What is the InChIKey of 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one?
The InChIKey is LYBVZQATEBGDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c17-15-14-6-2-1-4-11(14)8-12(16-15)9-19-10-13-5-3-7-18-13/h1-8H,9-10H2,(H,16,17).
What are the key properties of 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one?
3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one has a molecular weight of 271.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanylmethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 75509815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).