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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Related Compounds

CID 25099145
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CID 10489655
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CID 10513661
CID 10513661
CID 44455927
CID 44455927
CID 53319147
CID 53319147
CID 162647165
CID 162647165
CID 40126930
CID 40126930
CID 44456261
CID 44456261
CID 44456303
CID 44456303
CID 44456462
CID 44456462
CID 45830130
CID 45830130
CID 52992571
CID 52992571

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).