tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C23H24N2O2S — CID 11502059

IUPACtert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3cccc(C#N)c3)c2c1C
InChIInChI=1S/C23H24N2O2S/c1-7-17-13(2)18-19(16-10-8-9-15(11-16)12-24)20(22(26)27-23(4,5)6)28-21(18)25-14(17)3/h8-11H,7H2,1-6H3
InChIKeyROIRHEUZEQUCAR-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 11502059) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID11502059
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Nametert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3cccc(C#N)c3)c2c1C
InChIInChI=1S/C23H24N2O2S/c1-7-17-13(2)18-19(16-10-8-9-15(11-16)12-24)20(22(26)27-23(4,5)6)28-21(18)25-14(17)3/h8-11H,7H2,1-6H3
InChIKeyROIRHEUZEQUCAR-UHFFFAOYSA-N
XLogP5.97
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 11502059) is tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is CCc1c(C)nc2sc(C(=O)OC(C)(C)C)c(-c3cccc(C#N)c3)c2c1C.
What is the InChIKey of tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is ROIRHEUZEQUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-7-17-13(2)18-19(16-10-8-9-15(11-16)12-24)20(22(26)27-23(4,5)6)28-21(18)25-14(17)3/h8-11H,7H2,1-6H3.
What are the key properties of tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 11502059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).