methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

C13H15N3O2S — CID 26761843

IUPACmethyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1Cc1cccs1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)12-5-10-11(15-8-14-10)7-16(12)6-9-3-2-4-19-9/h2-4,8,12H,5-7H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyXRQQMSJQYLBQKG-LBPRGKRZSA-N
MW277.35 g/mol
LogP1.57
Rot. Bonds3

About methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 26761843) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID26761843
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1Cc1cccs1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)12-5-10-11(15-8-14-10)7-16(12)6-9-3-2-4-19-9/h2-4,8,12H,5-7H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyXRQQMSJQYLBQKG-LBPRGKRZSA-N
XLogP1.57
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 26761843) is methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2nc[nH]c2CN1Cc1cccs1.
What is the InChIKey of methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is XRQQMSJQYLBQKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13(17)12-5-10-11(15-8-14-10)7-16(12)6-9-3-2-4-19-9/h2-4,8,12H,5-7H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-(thiophen-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 26761843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).