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

C13H16N2O2S — CID 159239839

IUPACtert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C#N)csc2C1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)15-5-4-10-9(6-14)8-18-11(10)7-15/h8H,4-5,7H2,1-3H3
InChIKeyKTYCBBVXMRCGFG-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.91
Rot. Bonds

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

tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 159239839) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID159239839
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nametert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C#N)csc2C1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)15-5-4-10-9(6-14)8-18-11(10)7-15/h8H,4-5,7H2,1-3H3
InChIKeyKTYCBBVXMRCGFG-UHFFFAOYSA-N
XLogP2.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 159239839) is tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C#N)csc2C1.
What is the InChIKey of tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KTYCBBVXMRCGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)15-5-4-10-9(6-14)8-18-11(10)7-15/h8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 2.91, 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-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 159239839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).