6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide

C12H14IN3OS — CID 43327963

IUPAC6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCc3sccc3C2)c1.[I-]
InChIInChI=1S/C12H14N3OS.HI/c1-13-5-6-15(9-13)12(16)14-4-2-11-10(8-14)3-7-17-11;/h3,5-7,9H,2,4,8H2,1H3;1H/q+1;/p-1
InChIKeyNAAHVTTXTOHDSU-UHFFFAOYSA-M
MW375.24 g/mol
LogP-1.60
Rot. Bonds

About 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide

6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 43327963) has the molecular formula C12H14IN3OS and a molecular weight of 375.24 g/mol. Its IUPAC name is 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide.

Molecular Properties

Compound Name6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide
PubChem CID43327963
Molecular FormulaC12H14IN3OS
Molecular Weight375.24 g/mol
Exact Mass374.99
IUPAC Name6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCc3sccc3C2)c1.[I-]
InChIInChI=1S/C12H14N3OS.HI/c1-13-5-6-15(9-13)12(16)14-4-2-11-10(8-14)3-7-17-11;/h3,5-7,9H,2,4,8H2,1H3;1H/q+1;/p-1
InChIKeyNAAHVTTXTOHDSU-UHFFFAOYSA-M
XLogP-1.60
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide 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 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The IUPAC name of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide (CID 43327963) is 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide.
What is the SMILES notation for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The canonical SMILES for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide is C[n+]1ccn(C(=O)N2CCc3sccc3C2)c1.[I-].
What is the InChIKey of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The InChIKey is NAAHVTTXTOHDSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N3OS.HI/c1-13-5-6-15(9-13)12(16)14-4-2-11-10(8-14)3-7-17-11;/h3,5-7,9H,2,4,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 375.24 g/mol, XLogP of -1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide is sourced from PubChem (CID 43327963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).