4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium

C21H13N4O3S+ — CID 54712723

IUPAC4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium
SMILESCOc1ccc(-c2cc3c(s2)c(O)c([N+]#N)c(=O)n3-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N4O3S/c1-28-15-8-4-13(5-9-15)17-10-16-20(29-17)19(26)18(24-23)21(27)25(16)14-6-2-12(11-22)3-7-14/h2-10H,1H3/p+1
InChIKeyHVRITTJMCXOCGC-UHFFFAOYSA-O
MW401.43 g/mol
LogP4.79
Rot. Bonds3

About 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium

4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium (PubChem CID 54712723) has the molecular formula C21H13N4O3S+ and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium.

Molecular Properties

Compound Name4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium
PubChem CID54712723
Molecular FormulaC21H13N4O3S+
Molecular Weight401.43 g/mol
Exact Mass401.07
IUPAC Name4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium
SMILESCOc1ccc(-c2cc3c(s2)c(O)c([N+]#N)c(=O)n3-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N4O3S/c1-28-15-8-4-13(5-9-15)17-10-16-20(29-17)19(26)18(24-23)21(27)25(16)14-6-2-12(11-22)3-7-14/h2-10H,1H3/p+1
InChIKeyHVRITTJMCXOCGC-UHFFFAOYSA-O
XLogP4.79
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
The IUPAC name of 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium (CID 54712723) is 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium.
What is the SMILES notation for 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
The canonical SMILES for 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium is COc1ccc(-c2cc3c(s2)c(O)c([N+]#N)c(=O)n3-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
The InChIKey is HVRITTJMCXOCGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H12N4O3S/c1-28-15-8-4-13(5-9-15)17-10-16-20(29-17)19(26)18(24-23)21(27)25(16)14-6-2-12(11-22)3-7-14/h2-10H,1H3/p+1.
What are the key properties of 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium has a molecular weight of 401.43 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium is sourced from PubChem (CID 54712723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).