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

C16H13NO6S2 — CID 138512693

IUPAC6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)c1
InChIInChI=1S/C16H13NO6S2/c1-25(22,23)10-4-2-3-9(7-10)8-17-11-5-6-24-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyQWFWDGQUHSEPJV-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.92
Rot. Bonds4

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

6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512693) has the molecular formula C16H13NO6S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512693
Molecular FormulaC16H13NO6S2
Molecular Weight379.42 g/mol
Exact Mass379.02
IUPAC Name6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)c1
InChIInChI=1S/C16H13NO6S2/c1-25(22,23)10-4-2-3-9(7-10)8-17-11-5-6-24-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyQWFWDGQUHSEPJV-UHFFFAOYSA-N
XLogP1.92
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 164984844
CID 164984844
4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512801
6-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512980
6-hydroxy-5-oxo-4-[(6-phenyl-3-pyridinyl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 138513008
6-hydroxy-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512948
6-hydroxy-4-[[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512822
6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 138512670
6-hydroxy-5-oxo-4-[[1-(pyridin-4-ylmethyl)pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 138512692
6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512982
7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one
CID 165011394
6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512901
6-hydroxy-4-[[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138506074

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512693) is 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CS(=O)(=O)c1cccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)c1.
What is the InChIKey of 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is QWFWDGQUHSEPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S2/c1-25(22,23)10-4-2-3-9(7-10)8-17-11-5-6-24-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21).
What are the key properties of 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).