ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate

C20H18N4O5S — CID 138512784

IUPACethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(O)c(=O)n(Cc2cn(-c3ccc(OC)cc3)nn2)c2ccsc12
InChIInChI=1S/C20H18N4O5S/c1-3-29-20(27)16-17(25)19(26)23(15-8-9-30-18(15)16)10-12-11-24(22-21-12)13-4-6-14(28-2)7-5-13/h4-9,11,25H,3,10H2,1-2H3
InChIKeyGDUWGNSMIQYZRK-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.58
Rot. Bonds6

About ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate

ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138512784) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
PubChem CID138512784
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Nameethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(O)c(=O)n(Cc2cn(-c3ccc(OC)cc3)nn2)c2ccsc12
InChIInChI=1S/C20H18N4O5S/c1-3-29-20(27)16-17(25)19(26)23(15-8-9-30-18(15)16)10-12-11-24(22-21-12)13-4-6-14(28-2)7-5-13/h4-9,11,25H,3,10H2,1-2H3
InChIKeyGDUWGNSMIQYZRK-UHFFFAOYSA-N
XLogP2.58
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 138512784) is ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(O)c(=O)n(Cc2cn(-c3ccc(OC)cc3)nn2)c2ccsc12.
What is the InChIKey of ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is GDUWGNSMIQYZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-3-29-20(27)16-17(25)19(26)23(15-8-9-30-18(15)16)10-12-11-24(22-21-12)13-4-6-14(28-2)7-5-13/h4-9,11,25H,3,10H2,1-2H3.
What are the key properties of ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?
ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138512784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).