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

C18H14N4O5S — CID 138512682

IUPAC6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)nn2)cc1
InChIInChI=1S/C18H14N4O5S/c1-27-12-4-2-11(3-5-12)22-9-10(19-20-22)8-21-13-6-7-28-16(13)14(18(25)26)15(23)17(21)24/h2-7,9,23H,8H2,1H3,(H,25,26)
InChIKeyDMWWPIYWSPSTKE-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.10
Rot. Bonds5

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

6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512682) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512682
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)nn2)cc1
InChIInChI=1S/C18H14N4O5S/c1-27-12-4-2-11(3-5-12)22-9-10(19-20-22)8-21-13-6-7-28-16(13)14(18(25)26)15(23)17(21)24/h2-7,9,23H,8H2,1H3,(H,25,26)
InChIKeyDMWWPIYWSPSTKE-UHFFFAOYSA-N
XLogP2.10
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.10
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-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512682) is 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1ccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)nn2)cc1.
What is the InChIKey of 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is DMWWPIYWSPSTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-27-12-4-2-11(3-5-12)22-9-10(19-20-22)8-21-13-6-7-28-16(13)14(18(25)26)15(23)17(21)24/h2-7,9,23H,8H2,1H3,(H,25,26).
What are the key properties of 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 398.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).