tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate

C23H28N4O2S — CID 166052654

IUPACtert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1c(-c2c(C(C)C)c3c(C)csc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C
InChIInChI=1S/C23H28N4O2S/c1-12(2)17-18-13(3)10-30-21(18)27(22(28)29-23(6,7)8)19(17)16-9-26-20(24-11-25-26)15(5)14(16)4/h9-12H,1-8H3
InChIKeySMNGRXHSCNCIMK-UHFFFAOYSA-N
MW424.57 g/mol
LogP6.24
Rot. Bonds2

About tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate

tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (PubChem CID 166052654) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
PubChem CID166052654
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Nametert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
SMILESCc1c(-c2c(C(C)C)c3c(C)csc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C
InChIInChI=1S/C23H28N4O2S/c1-12(2)17-18-13(3)10-30-21(18)27(22(28)29-23(6,7)8)19(17)16-9-26-20(24-11-25-26)15(5)14(16)4/h9-12H,1-8H3
InChIKeySMNGRXHSCNCIMK-UHFFFAOYSA-N
XLogP6.24
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-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 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (CID 166052654) is tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is Cc1c(-c2c(C(C)C)c3c(C)csc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C.
What is the InChIKey of tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
The InChIKey is SMNGRXHSCNCIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-12(2)17-18-13(3)10-30-21(18)27(22(28)29-23(6,7)8)19(17)16-9-26-20(24-11-25-26)15(5)14(16)4/h9-12H,1-8H3.
What are the key properties of tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?
tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 166052654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).