2-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-carboxylic acid

C22H26N4O3S — CID 170328711

IUPAC2-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-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)c3c(CO)c(C(C)(C)C)sc3n2C(=O)O)cn2ncnc12
InChIInChI=1S/C22H26N4O3S/c1-11(2)15-16-14(9-27)18(22(4,5)6)30-20(16)26(21(28)29)17(15)13-7-12(3)19-23-10-24-25(19)8-13/h7-8,10-11,27H,9H2,1-6H3,(H,28,29)
InChIKeyRQRDAHUAXJGJSP-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.16
Rot. Bonds3

About 2-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-carboxylic acid

2-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-carboxylic acid (PubChem CID 170328711) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-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-carboxylic acid.

Molecular Properties

Compound Name2-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-carboxylic acid
PubChem CID170328711
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-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-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)c3c(CO)c(C(C)(C)C)sc3n2C(=O)O)cn2ncnc12
InChIInChI=1S/C22H26N4O3S/c1-11(2)15-16-14(9-27)18(22(4,5)6)30-20(16)26(21(28)29)17(15)13-7-12(3)19-23-10-24-25(19)8-13/h7-8,10-11,27H,9H2,1-6H3,(H,28,29)
InChIKeyRQRDAHUAXJGJSP-UHFFFAOYSA-N
XLogP5.16
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-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-carboxylic acid?
The IUPAC name of 2-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-carboxylic acid (CID 170328711) is 2-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-carboxylic acid.
What is the SMILES notation for 2-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-carboxylic acid?
The canonical SMILES for 2-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-carboxylic acid is Cc1cc(-c2c(C(C)C)c3c(CO)c(C(C)(C)C)sc3n2C(=O)O)cn2ncnc12.
What is the InChIKey of 2-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-carboxylic acid?
The InChIKey is RQRDAHUAXJGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-11(2)15-16-14(9-27)18(22(4,5)6)30-20(16)26(21(28)29)17(15)13-7-12(3)19-23-10-24-25(19)8-13/h7-8,10-11,27H,9H2,1-6H3,(H,28,29).
What are the key properties of 2-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-carboxylic acid?
2-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-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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-carboxylic acid is sourced from PubChem (CID 170328711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).