[2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate

C18H14N4O2S2 — CID 59179916

IUPAC[2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate
SMILESCCSc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2n1
InChIInChI=1S/C18H14N4O2S2/c1-2-25-15-9-8-13-16(12-6-4-3-5-7-12)21-22(17(13)20-15)18-19-14(10-26-18)24-11-23/h3-11H,2H2,1H3
InChIKeyKTAFAZDIOQREED-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.19
Rot. Bonds6

About [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate

[2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate (PubChem CID 59179916) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate
PubChem CID59179916
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name[2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate
SMILESCCSc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2n1
InChIInChI=1S/C18H14N4O2S2/c1-2-25-15-9-8-13-16(12-6-4-3-5-7-12)21-22(17(13)20-15)18-19-14(10-26-18)24-11-23/h3-11H,2H2,1H3
InChIKeyKTAFAZDIOQREED-UHFFFAOYSA-N
XLogP4.19
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate (CID 59179916) is [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate is CCSc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2n1.
What is the InChIKey of [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate?
The InChIKey is KTAFAZDIOQREED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-2-25-15-9-8-13-16(12-6-4-3-5-7-12)21-22(17(13)20-15)18-19-14(10-26-18)24-11-23/h3-11H,2H2,1H3.
What are the key properties of [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate?
[2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate has a molecular weight of 382.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-ethylsulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl)-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 59179916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).