5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide

C24H17N3O3S — CID 91451913

IUPAC5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide
SMILESCOc1c(-c2ccc(C#Cc3cccnc3)cc2)nc(-c2cccs2)c(O)c1C(N)=O
InChIInChI=1S/C24H17N3O3S/c1-30-23-19(24(25)29)22(28)21(18-5-3-13-31-18)27-20(23)17-10-8-15(9-11-17)6-7-16-4-2-12-26-14-16/h2-5,8-14,28H,1H3,(H2,25,29)
InChIKeyWZVJVFKQNFPIQT-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.09
Rot. Bonds4

About 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide

5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide (PubChem CID 91451913) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide
PubChem CID91451913
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Name5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide
SMILESCOc1c(-c2ccc(C#Cc3cccnc3)cc2)nc(-c2cccs2)c(O)c1C(N)=O
InChIInChI=1S/C24H17N3O3S/c1-30-23-19(24(25)29)22(28)21(18-5-3-13-31-18)27-20(23)17-10-8-15(9-11-17)6-7-16-4-2-12-26-14-16/h2-5,8-14,28H,1H3,(H2,25,29)
InChIKeyWZVJVFKQNFPIQT-UHFFFAOYSA-N
XLogP4.09
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide?
The IUPAC name of 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide (CID 91451913) is 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide?
The canonical SMILES for 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide is COc1c(-c2ccc(C#Cc3cccnc3)cc2)nc(-c2cccs2)c(O)c1C(N)=O.
What is the InChIKey of 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide?
The InChIKey is WZVJVFKQNFPIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c1-30-23-19(24(25)29)22(28)21(18-5-3-13-31-18)27-20(23)17-10-8-15(9-11-17)6-7-16-4-2-12-26-14-16/h2-5,8-14,28H,1H3,(H2,25,29).
What are the key properties of 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide?
5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 91451913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).