2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate

C16H12N4O2S — CID 166358633

IUPAC2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate
SMILESN#Cc1cccnc1NCCOC(=O)c1cncc2sccc12
InChIInChI=1S/C16H12N4O2S/c17-8-11-2-1-4-19-15(11)20-5-6-22-16(21)13-9-18-10-14-12(13)3-7-23-14/h1-4,7,9-10H,5-6H2,(H,19,20)
InChIKeyWBWMLYKXPFRYBB-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.83
Rot. Bonds5

About 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate

2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate (PubChem CID 166358633) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate
PubChem CID166358633
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate
SMILESN#Cc1cccnc1NCCOC(=O)c1cncc2sccc12
InChIInChI=1S/C16H12N4O2S/c17-8-11-2-1-4-19-15(11)20-5-6-22-16(21)13-9-18-10-14-12(13)3-7-23-14/h1-4,7,9-10H,5-6H2,(H,19,20)
InChIKeyWBWMLYKXPFRYBB-UHFFFAOYSA-N
XLogP2.83
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate
CID 166224034
2-[(3-cyano-2-pyridinyl)amino]ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 75452261
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
2-[(3-cyano-2-pyridinyl)amino]ethyl 7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
CID 167834455
2-[(2-amino-2-methylpropyl)amino]pyridine-3-carbonitrile
CID 78954580
2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 17221189
2-(2-butoxyethylamino)pyridine-3-carbonitrile
CID 61175093
2-(2-phenylmethoxyethylamino)pyridine-3-carbonitrile
CID 154733870
thieno[2,3-c]pyridine-4-carbonitrile
CID 130119654
2-(2-pyridin-3-ylethylamino)pyridine-3-carbonitrile
CID 60725697
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
N-benzyl-3-[(3-cyano-2-pyridinyl)amino]propanamide
CID 133279511

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate?
The IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate (CID 166358633) is 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate is N#Cc1cccnc1NCCOC(=O)c1cncc2sccc12.
What is the InChIKey of 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate?
The InChIKey is WBWMLYKXPFRYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c17-8-11-2-1-4-19-15(11)20-5-6-22-16(21)13-9-18-10-14-12(13)3-7-23-14/h1-4,7,9-10H,5-6H2,(H,19,20).
What are the key properties of 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate?
2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-pyridinyl)amino]ethyl thieno[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 166358633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).