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

C31H46N4O3SSi — CID 166052571

IUPACtert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3c(CO[Si](C(C)C)(C(C)C)C(C)C)csc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C31H46N4O3SSi/c1-18(2)25-26-24(15-37-40(19(3)4,20(5)6)21(7)8)16-39-29(26)35(30(36)38-31(10,11)12)27(25)23-13-22(9)28-32-17-33-34(28)14-23/h13-14,16-21H,15H2,1-12H3
InChIKeyAYOYNSQRLDXBCS-UHFFFAOYSA-N
MW582.89 g/mol
LogP9.32
Rot. Bonds8

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

tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate (PubChem CID 166052571) has the molecular formula C31H46N4O3SSi and a molecular weight of 582.89 g/mol. Its IUPAC name is tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate
PubChem CID166052571
Molecular FormulaC31H46N4O3SSi
Molecular Weight582.89 g/mol
Exact Mass582.31
IUPAC Nametert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1cc(-c2c(C(C)C)c3c(CO[Si](C(C)C)(C(C)C)C(C)C)csc3n2C(=O)OC(C)(C)C)cn2ncnc12
InChIInChI=1S/C31H46N4O3SSi/c1-18(2)25-26-24(15-37-40(19(3)4,20(5)6)21(7)8)16-39-29(26)35(30(36)38-31(10,11)12)27(25)23-13-22(9)28-32-17-33-34(28)14-23/h13-14,16-21H,15H2,1-12H3
InChIKeyAYOYNSQRLDXBCS-UHFFFAOYSA-N
XLogP9.32
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.89
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate (CID 166052571) is tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate is Cc1cc(-c2c(C(C)C)c3c(CO[Si](C(C)C)(C(C)C)C(C)C)csc3n2C(=O)OC(C)(C)C)cn2ncnc12.
What is the InChIKey of tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate?
The InChIKey is AYOYNSQRLDXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3SSi/c1-18(2)25-26-24(15-37-40(19(3)4,20(5)6)21(7)8)16-39-29(26)35(30(36)38-31(10,11)12)27(25)23-13-22(9)28-32-17-33-34(28)14-23/h13-14,16-21H,15H2,1-12H3.
What are the key properties of tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate?
tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate has a molecular weight of 582.89 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]thieno[2,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 166052571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).