2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine

C16H19N3O2S — CID 141314453

IUPAC2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine
SMILESCCOC(Cn1cnc(-c2cc3ncccc3s2)c1)OCC
InChIInChI=1S/C16H19N3O2S/c1-3-20-16(21-4-2)10-19-9-13(18-11-19)15-8-12-14(22-15)6-5-7-17-12/h5-9,11,16H,3-4,10H2,1-2H3
InChIKeyLNYNSFPCFMXAHK-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.56
Rot. Bonds7

About 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine

2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine (PubChem CID 141314453) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine
PubChem CID141314453
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine
SMILESCCOC(Cn1cnc(-c2cc3ncccc3s2)c1)OCC
InChIInChI=1S/C16H19N3O2S/c1-3-20-16(21-4-2)10-19-9-13(18-11-19)15-8-12-14(22-15)6-5-7-17-12/h5-9,11,16H,3-4,10H2,1-2H3
InChIKeyLNYNSFPCFMXAHK-UHFFFAOYSA-N
XLogP3.56
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine (CID 141314453) is 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine is CCOC(Cn1cnc(-c2cc3ncccc3s2)c1)OCC.
What is the InChIKey of 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine?
The InChIKey is LNYNSFPCFMXAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-20-16(21-4-2)10-19-9-13(18-11-19)15-8-12-14(22-15)6-5-7-17-12/h5-9,11,16H,3-4,10H2,1-2H3.
What are the key properties of 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine?
2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine has a molecular weight of 317.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridine is sourced from PubChem (CID 141314453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).