tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate

C22H26N4O3S — CID 164876280

IUPACtert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3sc(CO)cc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C22H26N4O3S/c1-12(2)17-18(14-7-13(3)20-23-11-24-25(20)9-14)26(21(28)29-22(4,5)6)16-8-15(10-27)30-19(16)17/h7-9,11-12,27H,10H2,1-6H3
InChIKeyBUWJRMJEHLTHEH-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate

tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate (PubChem CID 164876280) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate
PubChem CID164876280
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nametert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3sc(CO)cc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C22H26N4O3S/c1-12(2)17-18(14-7-13(3)20-23-11-24-25(20)9-14)26(21(28)29-22(4,5)6)16-8-15(10-27)30-19(16)17/h7-9,11-12,27H,10H2,1-6H3
InChIKeyBUWJRMJEHLTHEH-UHFFFAOYSA-N
XLogP5.12
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate (CID 164876280) is tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate is Cc1cc(-c2c(C(C)C)c3sc(CO)cc3n2C(=O)OC(C)(C)C)cn2ncnc12.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate?
The InChIKey is BUWJRMJEHLTHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-12(2)17-18(14-7-13(3)20-23-11-24-25(20)9-14)26(21(28)29-22(4,5)6)16-8-15(10-27)30-19(16)17/h7-9,11-12,27H,10H2,1-6H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate?
tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-ylthieno[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 164876280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).