2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid

C21H19NO5S — CID 13424398

IUPAC2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid
SMILESCSc1ccc(C2(c3ccco3)OCc3c2cnc(C)c3OCC(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-13-20(26-12-19(23)24)16-11-27-21(17(16)10-22-13,18-4-3-9-25-18)14-5-7-15(28-2)8-6-14/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyLSZZYSVUDKSSPW-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.99
Rot. Bonds6

About 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid

2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid (PubChem CID 13424398) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid
PubChem CID13424398
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid
SMILESCSc1ccc(C2(c3ccco3)OCc3c2cnc(C)c3OCC(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-13-20(26-12-19(23)24)16-11-27-21(17(16)10-22-13,18-4-3-9-25-18)14-5-7-15(28-2)8-6-14/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyLSZZYSVUDKSSPW-UHFFFAOYSA-N
XLogP3.99
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid (CID 13424398) is 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid is CSc1ccc(C2(c3ccco3)OCc3c2cnc(C)c3OCC(=O)O)cc1.
What is the InChIKey of 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid?
The InChIKey is LSZZYSVUDKSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-13-20(26-12-19(23)24)16-11-27-21(17(16)10-22-13,18-4-3-9-25-18)14-5-7-15(28-2)8-6-14/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid?
2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid is sourced from PubChem (CID 13424398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).