6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C17H15NO7S2 — CID 164820286

IUPAC6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)COc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C17H15NO7S2/c1-27(23,24)9-25-11-4-2-10(3-5-11)8-18-12-6-7-26-15(12)13(17(21)22)14(19)16(18)20/h2-7,19H,8-9H2,1H3,(H,21,22)
InChIKeyBVTRHVSIGBZUGQ-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.90
Rot. Bonds6

About 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 164820286) has the molecular formula C17H15NO7S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID164820286
Molecular FormulaC17H15NO7S2
Molecular Weight409.44 g/mol
Exact Mass409.03
IUPAC Name6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)COc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C17H15NO7S2/c1-27(23,24)9-25-11-4-2-10(3-5-11)8-18-12-6-7-26-15(12)13(17(21)22)14(19)16(18)20/h2-7,19H,8-9H2,1H3,(H,21,22)
InChIKeyBVTRHVSIGBZUGQ-UHFFFAOYSA-N
XLogP1.90
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 164820286) is 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CS(=O)(=O)COc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1.
What is the InChIKey of 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is BVTRHVSIGBZUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S2/c1-27(23,24)9-25-11-4-2-10(3-5-11)8-18-12-6-7-26-15(12)13(17(21)22)14(19)16(18)20/h2-7,19H,8-9H2,1H3,(H,21,22).
What are the key properties of 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[4-(methylsulfonylmethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 164820286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).