5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C12H17N3O4S — CID 79344782

IUPAC5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOCCSCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-19-2-3-20-6-11(16)15-5-9-8(13-7-14-9)4-10(15)12(17)18/h7,10H,2-6H2,1H3,(H,13,14)(H,17,18)
InChIKeyMDABRVGQWKKRDN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.13
Rot. Bonds6

About 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 79344782) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID79344782
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOCCSCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-19-2-3-20-6-11(16)15-5-9-8(13-7-14-9)4-10(15)12(17)18/h7,10H,2-6H2,1H3,(H,13,14)(H,17,18)
InChIKeyMDABRVGQWKKRDN-UHFFFAOYSA-N
XLogP0.13
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 79344782) is 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is COCCSCC(=O)N1Cc2[nH]cnc2CC1C(=O)O.
What is the InChIKey of 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is MDABRVGQWKKRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-19-2-3-20-6-11(16)15-5-9-8(13-7-14-9)4-10(15)12(17)18/h7,10H,2-6H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyethylsulfanyl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 79344782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).