tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H19NO2S — CID 18942191

IUPACtert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C#Cc2cccs2)CC1
InChIInChI=1S/C16H19NO2S/c1-16(2,3)19-15(18)17-10-8-13(9-11-17)6-7-14-5-4-12-20-14/h4-5,8,12H,9-11H2,1-3H3
InChIKeyIVPVIHFSWLDYCZ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.67
Rot. Bonds

About tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 18942191) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID18942191
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nametert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C#Cc2cccs2)CC1
InChIInChI=1S/C16H19NO2S/c1-16(2,3)19-15(18)17-10-8-13(9-11-17)6-7-14-5-4-12-20-14/h4-5,8,12H,9-11H2,1-3H3
InChIKeyIVPVIHFSWLDYCZ-UHFFFAOYSA-N
XLogP3.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-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 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 18942191) is tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(C#Cc2cccs2)CC1.
What is the InChIKey of tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IVPVIHFSWLDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-16(2,3)19-15(18)17-10-8-13(9-11-17)6-7-14-5-4-12-20-14/h4-5,8,12H,9-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-thiophen-2-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 18942191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).