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

C13H13N3O3S — CID 25339062

IUPACmethyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1cccs1
InChIInChI=1S/C13H13N3O3S/c1-19-13(18)10-5-8-9(15-7-14-8)6-16(10)12(17)11-3-2-4-20-11/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQBYDIUFLMUERFJ-JTQLQIEISA-N
MW291.33 g/mol
LogP1.21
Rot. Bonds2

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

methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 25339062) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID25339062
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Namemethyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1cccs1
InChIInChI=1S/C13H13N3O3S/c1-19-13(18)10-5-8-9(15-7-14-8)6-16(10)12(17)11-3-2-4-20-11/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQBYDIUFLMUERFJ-JTQLQIEISA-N
XLogP1.21
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 25339062) is methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1cccs1.
What is the InChIKey of methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is QBYDIUFLMUERFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-19-13(18)10-5-8-9(15-7-14-8)6-16(10)12(17)11-3-2-4-20-11/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 25339062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).