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

C19H16N4O5S — CID 138512894

IUPAC6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1cccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)nn2)c1
InChIInChI=1S/C19H16N4O5S/c1-28-13-4-2-3-11(7-13)8-22-9-12(20-21-22)10-23-14-5-6-29-17(14)15(19(26)27)16(24)18(23)25/h2-7,9,24H,8,10H2,1H3,(H,26,27)
InChIKeyJUYLKQSNUSBVIX-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.16
Rot. Bonds6

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

6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512894) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512894
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1cccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)nn2)c1
InChIInChI=1S/C19H16N4O5S/c1-28-13-4-2-3-11(7-13)8-22-9-12(20-21-22)10-23-14-5-6-29-17(14)15(19(26)27)16(24)18(23)25/h2-7,9,24H,8,10H2,1H3,(H,26,27)
InChIKeyJUYLKQSNUSBVIX-UHFFFAOYSA-N
XLogP2.16
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512894) is 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1cccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)nn2)c1.
What is the InChIKey of 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is JUYLKQSNUSBVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-28-13-4-2-3-11(7-13)8-22-9-12(20-21-22)10-23-14-5-6-29-17(14)15(19(26)27)16(24)18(23)25/h2-7,9,24H,8,10H2,1H3,(H,26,27).
What are the key properties of 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 412.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).