tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C14H18N2O2S — CID 149270180

IUPACtert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18N2O2S/c1-9-11(7-15)10-5-6-16(8-12(10)19-9)13(17)18-14(2,3)4/h5-6,8H2,1-4H3
InChIKeyXQXJKYLFGBWCEM-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.22
Rot. Bonds

About tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 149270180) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID149270180
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nametert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18N2O2S/c1-9-11(7-15)10-5-6-16(8-12(10)19-9)13(17)18-14(2,3)4/h5-6,8H2,1-4H3
InChIKeyXQXJKYLFGBWCEM-UHFFFAOYSA-N
XLogP3.22
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 149270180) is tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Cc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is XQXJKYLFGBWCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-11(7-15)10-5-6-16(8-12(10)19-9)13(17)18-14(2,3)4/h5-6,8H2,1-4H3.
What are the key properties of tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 278.38 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 149270180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).