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

C22H26N4O3S — CID 166052602

IUPACtert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3c(CO)csc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C22H26N4O3S/c1-12(2)16-17-15(9-27)10-30-20(17)26(21(28)29-22(4,5)6)18(16)14-7-13(3)19-23-11-24-25(19)8-14/h7-8,10-12,27H,9H2,1-6H3
InChIKeyQZZRQWFYDIUMRV-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.12
Rot. Bonds3

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

tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (PubChem CID 166052602) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
PubChem CID166052602
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nametert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3c(CO)csc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C22H26N4O3S/c1-12(2)16-17-15(9-27)10-30-20(17)26(21(28)29-22(4,5)6)18(16)14-7-13(3)19-23-11-24-25(19)8-14/h7-8,10-12,27H,9H2,1-6H3
InChIKeyQZZRQWFYDIUMRV-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 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (CID 166052602) is tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is Cc1cc(-c2c(C(C)C)c3c(CO)csc3n2C(=O)OC(C)(C)C)cn2ncnc12.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The InChIKey is QZZRQWFYDIUMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-12(2)16-17-15(9-27)10-30-20(17)26(21(28)29-22(4,5)6)18(16)14-7-13(3)19-23-11-24-25(19)8-14/h7-8,10-12,27H,9H2,1-6H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
tert-butyl 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-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 3-(hydroxymethyl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 166052602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).