ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate

C26H22N4O4S — CID 138512674

IUPACethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12
InChIInChI=1S/C26H22N4O4S/c1-2-33-26(32)22-23(34-17-18-9-5-3-6-10-18)25(31)29(21-13-14-35-24(21)22)15-19-16-30(28-27-19)20-11-7-4-8-12-20/h3-14,16H,2,15,17H2,1H3
InChIKeyLGZGQYCEULQECX-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.45
Rot. Bonds8

About ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate

ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138512674) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate
PubChem CID138512674
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Nameethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12
InChIInChI=1S/C26H22N4O4S/c1-2-33-26(32)22-23(34-17-18-9-5-3-6-10-18)25(31)29(21-13-14-35-24(21)22)15-19-16-30(28-27-19)20-11-7-4-8-12-20/h3-14,16H,2,15,17H2,1H3
InChIKeyLGZGQYCEULQECX-UHFFFAOYSA-N
XLogP4.45
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate (CID 138512674) is ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12.
What is the InChIKey of ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is LGZGQYCEULQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-2-33-26(32)22-23(34-17-18-9-5-3-6-10-18)25(31)29(21-13-14-35-24(21)22)15-19-16-30(28-27-19)20-11-7-4-8-12-20/h3-14,16H,2,15,17H2,1H3.
What are the key properties of ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate?
ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138512674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).