3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C20H17NO6S — CID 54096180

IUPAC3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2cnc3occc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17NO6S/c1-20(2)16(12-4-6-15(7-5-12)28(3,23)24)17(19(22)27-20)26-14-10-13-8-9-25-18(13)21-11-14/h4-11H,1-3H3
InChIKeyMXGVPKLBSAKGRN-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.36
Rot. Bonds4

About 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 54096180) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID54096180
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2cnc3occc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17NO6S/c1-20(2)16(12-4-6-15(7-5-12)28(3,23)24)17(19(22)27-20)26-14-10-13-8-9-25-18(13)21-11-14/h4-11H,1-3H3
InChIKeyMXGVPKLBSAKGRN-UHFFFAOYSA-N
XLogP3.36
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-Methyl-1,3,4-oxadiazol-2-yl)-3-[4-(methylsulfinyl)phenyl]furo[2,3-b]pyridine
CID 45482716
2-[[3-(furan-2-yl)-6-methyl-3-(4-methylsulfanylphenyl)-1H-furo[3,4-c]pyridin-7-yl]oxy]acetic acid
CID 13424398
5,5-Dimethyl-4-(4-methylsulfonylphenyl)-3-([1,3]oxazolo[5,4-b]pyridin-6-yloxy)furan-2-one
CID 53936318
5-O-ethyl 2-O-methyl 4-(4-methylphenyl)sulfanylfuro[2,3-b]pyridine-2,5-dicarboxylate
CID 4106475
Methyl 5-(methylsulfonyl)furo[2,3-b]pyridine-2-carboxylate
CID 165882132

Frequently Asked Questions

What is the IUPAC name of 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 54096180) is 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Oc2cnc3occc3c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is MXGVPKLBSAKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-20(2)16(12-4-6-15(7-5-12)28(3,23)24)17(19(22)27-20)26-14-10-13-8-9-25-18(13)21-11-14/h4-11H,1-3H3.
What are the key properties of 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 399.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 54096180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).