3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile

C16H12N4OS2 — CID 2727621

IUPAC3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCSc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIInChI=1S/C16H12N4OS2/c1-22-13-9(7-17)15(19)20-16-10(13)11(18)14(23-16)12(21)8-5-3-2-4-6-8/h2-6H,18H2,1H3,(H2,19,20)
InChIKeyJLDAOQVPULGVSQ-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.29
Rot. Bonds3

About 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 2727621) has the molecular formula C16H12N4OS2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID2727621
Molecular FormulaC16H12N4OS2
Molecular Weight340.43 g/mol
Exact Mass340.05
IUPAC Name3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCSc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIInChI=1S/C16H12N4OS2/c1-22-13-9(7-17)15(19)20-16-10(13)11(18)14(23-16)12(21)8-5-3-2-4-6-8/h2-6H,18H2,1H3,(H2,19,20)
InChIKeyJLDAOQVPULGVSQ-UHFFFAOYSA-N
XLogP3.29
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile (CID 2727621) is 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile is CSc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12.
What is the InChIKey of 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is JLDAOQVPULGVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2/c1-22-13-9(7-17)15(19)20-16-10(13)11(18)14(23-16)12(21)8-5-3-2-4-6-8/h2-6H,18H2,1H3,(H2,19,20).
What are the key properties of 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-benzoyl-4-methylsulfanylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 2727621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).