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

C28H34N4O4S — CID 166052316

About tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 166052316) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 Name: tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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: 166052316
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
• SMILES: CCOC(=O)C1CC1c1sc2c(c1C)c(C(C)C)c(-c1cc(C)c3ncnn3c1)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34N4O4S/c1-9-35-26(33)19-11-18(19)23-16(5)21-20(14(2)3)22(17-10-15(4)24-29-13-30-31(24)12-17)32(25(21)37-23)27(34)36-28(6,7)8/h10,12-14,18-19H,9,11H2,1-8H3
• InChIKey: BIDQUSLTNPWIJN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 87.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (CID 166052316) is tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is CCOC(=O)C1CC1c1sc2c(c1C)c(C(C)C)c(-c1cc(C)c3ncnn3c1)n2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 BIDQUSLTNPWIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-9-35-26(33)19-11-18(19)23-16(5)21-20(14(2)3)22(17-10-15(4)24-29-13-30-31(24)12-17)32(25(21)37-23)27(34)36-28(6,7)8/h10,12-14,18-19H,9,11H2,1-8H3.

What are the key properties of tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 522.67 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-ethoxycarbonylcyclopropyl)-3-methyl-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 166052316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).