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

C21H16N4O5S — CID 167358474

IUPAC6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILES[C-]#[N+]c1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1OC
InChIInChI=1S/C21H16N4O5S/c1-22-14-4-3-12(7-16(14)30-2)9-24-10-13(8-23-24)11-25-15-5-6-31-19(15)17(21(28)29)18(26)20(25)27/h3-8,10,26H,9,11H2,2H3,(H,28,29)
InChIKeyQXCNSQAZACHUES-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.32
Rot. Bonds6

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

6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 167358474) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID167358474
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILES[C-]#[N+]c1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1OC
InChIInChI=1S/C21H16N4O5S/c1-22-14-4-3-12(7-16(14)30-2)9-24-10-13(8-23-24)11-25-15-5-6-31-19(15)17(21(28)29)18(26)20(25)27/h3-8,10,26H,9,11H2,2H3,(H,28,29)
InChIKeyQXCNSQAZACHUES-UHFFFAOYSA-N
XLogP3.32
TPSA110.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 167358474) is 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is [C-]#[N+]c1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1OC.
What is the InChIKey of 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is QXCNSQAZACHUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-22-14-4-3-12(7-16(14)30-2)9-24-10-13(8-23-24)11-25-15-5-6-31-19(15)17(21(28)29)18(26)20(25)27/h3-8,10,26H,9,11H2,2H3,(H,28,29).
What are the key properties of 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 436.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-[(4-isocyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 167358474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).