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

C23H26N4O4S — CID 166052661

IUPAC6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate
SMILESCOC(=O)c1csc2c1c(C(C)C)c(-c1cc(C)c3ncnn3c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-12(2)16-17-15(21(28)30-7)10-32-20(17)27(22(29)31-23(4,5)6)18(16)14-8-13(3)19-24-11-25-26(19)9-14/h8-12H,1-7H3
InChIKeyKUOISYHESRLVLF-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.41
Rot. Bonds3

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

6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate (PubChem CID 166052661) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate
PubChem CID166052661
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate
SMILESCOC(=O)c1csc2c1c(C(C)C)c(-c1cc(C)c3ncnn3c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-12(2)16-17-15(21(28)30-7)10-32-20(17)27(22(29)31-23(4,5)6)18(16)14-8-13(3)19-24-11-25-26(19)9-14/h8-12H,1-7H3
InChIKeyKUOISYHESRLVLF-UHFFFAOYSA-N
XLogP5.41
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate (CID 166052661) is 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate is COC(=O)c1csc2c1c(C(C)C)c(-c1cc(C)c3ncnn3c1)n2C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate?
The InChIKey is KUOISYHESRLVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-12(2)16-17-15(21(28)30-7)10-32-20(17)27(22(29)31-23(4,5)6)18(16)14-8-13(3)19-24-11-25-26(19)9-14/h8-12H,1-7H3.
What are the key properties of 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate has a molecular weight of 454.55 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-3,6-dicarboxylate is sourced from PubChem (CID 166052661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).