6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C19H16N4O6S2 — CID 138512770

IUPAC6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)Nc1ccccc1-n1cc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cn1
InChIInChI=1S/C19H16N4O6S2/c1-31(28,29)21-12-4-2-3-5-13(12)23-10-11(8-20-23)9-22-14-6-7-30-17(14)15(19(26)27)16(24)18(22)25/h2-8,10,21,24H,9H2,1H3,(H,26,27)
InChIKeyVULDJDZOTUIKGC-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.07
Rot. Bonds6

About 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512770) has the molecular formula C19H16N4O6S2 and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512770
Molecular FormulaC19H16N4O6S2
Molecular Weight460.49 g/mol
Exact Mass460.05
IUPAC Name6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)Nc1ccccc1-n1cc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cn1
InChIInChI=1S/C19H16N4O6S2/c1-31(28,29)21-12-4-2-3-5-13(12)23-10-11(8-20-23)9-22-14-6-7-30-17(14)15(19(26)27)16(24)18(22)25/h2-8,10,21,24H,9H2,1H3,(H,26,27)
InChIKeyVULDJDZOTUIKGC-UHFFFAOYSA-N
XLogP2.07
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512770) is 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CS(=O)(=O)Nc1ccccc1-n1cc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cn1.
What is the InChIKey of 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is VULDJDZOTUIKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6S2/c1-31(28,29)21-12-4-2-3-5-13(12)23-10-11(8-20-23)9-22-14-6-7-30-17(14)15(19(26)27)16(24)18(22)25/h2-8,10,21,24H,9H2,1H3,(H,26,27).
What are the key properties of 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-[2-(methanesulfonamido)phenyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).