3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid

C12H13NO2S2 — CID 67872843

IUPAC3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCCSc1c(C(=O)O)sc2ncccc12
InChIInChI=1S/C12H13NO2S2/c1-2-3-7-16-9-8-5-4-6-13-11(8)17-10(9)12(14)15/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyVREJABRCAWIHER-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.89
Rot. Bonds5

About 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid

3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 67872843) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID67872843
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCCSc1c(C(=O)O)sc2ncccc12
InChIInChI=1S/C12H13NO2S2/c1-2-3-7-16-9-8-5-4-6-13-11(8)17-10(9)12(14)15/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyVREJABRCAWIHER-UHFFFAOYSA-N
XLogP3.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid (CID 67872843) is 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid is CCCCSc1c(C(=O)O)sc2ncccc12.
What is the InChIKey of 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is VREJABRCAWIHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-2-3-7-16-9-8-5-4-6-13-11(8)17-10(9)12(14)15/h4-6H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid?
3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 67872843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).