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

C20H13BrN3O3S+ — CID 54694307

IUPAC4-(4-bromophenyl)-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(Br)cc2)cc1
InChIInChI=1S/C20H12BrN3O3S/c1-27-14-8-2-11(3-9-14)16-10-15-19(28-16)18(25)17(23-22)20(26)24(15)13-6-4-12(21)5-7-13/h2-10H,1H3/p+1
InChIKeyMKHKIDHKVZMMSC-UHFFFAOYSA-O
MW455.31 g/mol
LogP5.68
Rot. Bonds3

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

4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium (PubChem CID 54694307) has the molecular formula C20H13BrN3O3S+ and a molecular weight of 455.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium.

Molecular Properties

Compound Name4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium
PubChem CID54694307
Molecular FormulaC20H13BrN3O3S+
Molecular Weight455.31 g/mol
Exact Mass453.99
IUPAC Name4-(4-bromophenyl)-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(Br)cc2)cc1
InChIInChI=1S/C20H12BrN3O3S/c1-27-14-8-2-11(3-9-14)16-10-15-19(28-16)18(25)17(23-22)20(26)24(15)13-6-4-12(21)5-7-13/h2-10H,1H3/p+1
InChIKeyMKHKIDHKVZMMSC-UHFFFAOYSA-O
XLogP5.68
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
The IUPAC name of 4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium (CID 54694307) is 4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium.
What is the SMILES notation for 4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
The canonical SMILES for 4-(4-bromophenyl)-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(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
The InChIKey is MKHKIDHKVZMMSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12BrN3O3S/c1-27-14-8-2-11(3-9-14)16-10-15-19(28-16)18(25)17(23-22)20(26)24(15)13-6-4-12(21)5-7-13/h2-10H,1H3/p+1.
What are the key properties of 4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium?
4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium has a molecular weight of 455.31 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7-hydroxy-2-(4-methoxyphenyl)-5-oxothieno[3,2-b]pyridine-6-diazonium is sourced from PubChem (CID 54694307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).