7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid

C16H15N3O2S — CID 10380861

IUPAC7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCc1nc2c(SCc3ccccc3)c(C(=O)O)cnc2n1C
InChIInChI=1S/C16H15N3O2S/c1-10-18-13-14(22-9-11-6-4-3-5-7-11)12(16(20)21)8-17-15(13)19(10)2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyAHKJFZLGJATDRK-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.27
Rot. Bonds4

About 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid

7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 10380861) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID10380861
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCc1nc2c(SCc3ccccc3)c(C(=O)O)cnc2n1C
InChIInChI=1S/C16H15N3O2S/c1-10-18-13-14(22-9-11-6-4-3-5-7-11)12(16(20)21)8-17-15(13)19(10)2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyAHKJFZLGJATDRK-UHFFFAOYSA-N
XLogP3.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 10380861) is 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid is Cc1nc2c(SCc3ccccc3)c(C(=O)O)cnc2n1C.
What is the InChIKey of 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is AHKJFZLGJATDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-18-13-14(22-9-11-6-4-3-5-7-11)12(16(20)21)8-17-15(13)19(10)2/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid?
7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 10380861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).