ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate

C17H14N2O4S — CID 87255401

IUPACethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2sccc2n(/N=C/c2ccccc2)c1=O
InChIInChI=1S/C17H14N2O4S/c1-2-23-17(22)13-14(20)15-12(8-9-24-15)19(16(13)21)18-10-11-6-4-3-5-7-11/h3-10,20H,2H2,1H3/b18-10+
InChIKeyNFHDYVMXLGDBLH-VCHYOVAHSA-N
MW342.38 g/mol
LogP2.83
Rot. Bonds4

About ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate

ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (PubChem CID 87255401) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
PubChem CID87255401
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Nameethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2sccc2n(/N=C/c2ccccc2)c1=O
InChIInChI=1S/C17H14N2O4S/c1-2-23-17(22)13-14(20)15-12(8-9-24-15)19(16(13)21)18-10-11-6-4-3-5-7-11/h3-10,20H,2H2,1H3/b18-10+
InChIKeyNFHDYVMXLGDBLH-VCHYOVAHSA-N
XLogP2.83
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (CID 87255401) is ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(O)c2sccc2n(/N=C/c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is NFHDYVMXLGDBLH-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-23-17(22)13-14(20)15-12(8-9-24-15)19(16(13)21)18-10-11-6-4-3-5-7-11/h3-10,20H,2H2,1H3/b18-10+.
What are the key properties of ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 87255401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).