(4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate

C11H11N3O2S — CID 135906754

IUPAC(4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
SMILESO=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2cccs2)[NH2+]1
InChIInChI=1S/C11H11N3O2S/c15-11(16)7-4-6-9(13-5-12-6)10(14-7)8-2-1-3-17-8/h1-3,5,7,10,14H,4H2,(H,12,13)(H,15,16)/t7-,10-/m1/s1
InChIKeyAOYPUEQTXLZQGC-GMSGAONNSA-N
MW249.30 g/mol
LogP-1.20
Rot. Bonds2

About (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate

(4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate (PubChem CID 135906754) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate.

Molecular Properties

Compound Name(4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
PubChem CID135906754
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name(4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
SMILESO=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2cccs2)[NH2+]1
InChIInChI=1S/C11H11N3O2S/c15-11(16)7-4-6-9(13-5-12-6)10(14-7)8-2-1-3-17-8/h1-3,5,7,10,14H,4H2,(H,12,13)(H,15,16)/t7-,10-/m1/s1
InChIKeyAOYPUEQTXLZQGC-GMSGAONNSA-N
XLogP-1.20
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
The IUPAC name of (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate (CID 135906754) is (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate.
What is the SMILES notation for (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
The canonical SMILES for (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate is O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2cccs2)[NH2+]1.
What is the InChIKey of (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
The InChIKey is AOYPUEQTXLZQGC-GMSGAONNSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-11(16)7-4-6-9(13-5-12-6)10(14-7)8-2-1-3-17-8/h1-3,5,7,10,14H,4H2,(H,12,13)(H,15,16)/t7-,10-/m1/s1.
What are the key properties of (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
(4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate has a molecular weight of 249.30 g/mol, XLogP of -1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate is sourced from PubChem (CID 135906754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).