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

C12H14N3OS+ — CID 39871347

IUPAC6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C12H14N3OS/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/q+1
InChIKeyFZHREPPUEJCOKW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.40
Rot. Bonds

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

6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 39871347) has the molecular formula C12H14N3OS+ and a molecular weight of 248.33 g/mol. Its IUPAC name is 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone
PubChem CID39871347
Molecular FormulaC12H14N3OS+
Molecular Weight248.33 g/mol
Exact Mass248.09
IUPAC Name6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C12H14N3OS/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/q+1
InChIKeyFZHREPPUEJCOKW-UHFFFAOYSA-N
XLogP1.40
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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?
The IUPAC name of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone (CID 39871347) is 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone.
What is the SMILES notation for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone?
The canonical SMILES for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone is C[n+]1ccn(C(=O)N2CCc3sccc3C2)c1.
What is the InChIKey of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone?
The InChIKey is FZHREPPUEJCOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3OS/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/q+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?
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.40, 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 is sourced from PubChem (CID 39871347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).