2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide

C23H17N5O4S — CID 54689827

IUPAC2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide
SMILESN#Cc1c(O)c2c(-c3ccc(/C=N/OCC(=O)NCc4cccnc4)cc3)csc2[nH]c1=O
InChIInChI=1S/C23H17N5O4S/c24-8-17-21(30)20-18(13-33-23(20)28-22(17)31)16-5-3-14(4-6-16)11-27-32-12-19(29)26-10-15-2-1-7-25-9-15/h1-7,9,11,13H,10,12H2,(H,26,29)(H2,28,30,31)/b27-11+
InChIKeySAVDBCFOTORCKT-LUOAPIJWSA-N
MW459.49 g/mol
LogP2.90
Rot. Bonds7

About 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide

2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 54689827) has the molecular formula C23H17N5O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide
PubChem CID54689827
Molecular FormulaC23H17N5O4S
Molecular Weight459.49 g/mol
Exact Mass459.10
IUPAC Name2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide
SMILESN#Cc1c(O)c2c(-c3ccc(/C=N/OCC(=O)NCc4cccnc4)cc3)csc2[nH]c1=O
InChIInChI=1S/C23H17N5O4S/c24-8-17-21(30)20-18(13-33-23(20)28-22(17)31)16-5-3-14(4-6-16)11-27-32-12-19(29)26-10-15-2-1-7-25-9-15/h1-7,9,11,13H,10,12H2,(H,26,29)(H2,28,30,31)/b27-11+
InChIKeySAVDBCFOTORCKT-LUOAPIJWSA-N
XLogP2.90
TPSA140.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide (CID 54689827) is 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide is N#Cc1c(O)c2c(-c3ccc(/C=N/OCC(=O)NCc4cccnc4)cc3)csc2[nH]c1=O.
What is the InChIKey of 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is SAVDBCFOTORCKT-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H17N5O4S/c24-8-17-21(30)20-18(13-33-23(20)28-22(17)31)16-5-3-14(4-6-16)11-27-32-12-19(29)26-10-15-2-1-7-25-9-15/h1-7,9,11,13H,10,12H2,(H,26,29)(H2,28,30,31)/b27-11+.
What are the key properties of 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide?
2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 459.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]methylideneamino]oxy-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 54689827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).