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

C16H12N4OS — CID 3366201

IUPAC3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIInChI=1S/C16H12N4OS/c1-8-10(7-17)15(19)20-16-11(8)12(18)14(22-16)13(21)9-5-3-2-4-6-9/h2-6H,18H2,1H3,(H2,19,20)
InChIKeyKADALKRHNBXEJW-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.87
Rot. Bonds2

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

3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 3366201) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID3366201
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIInChI=1S/C16H12N4OS/c1-8-10(7-17)15(19)20-16-11(8)12(18)14(22-16)13(21)9-5-3-2-4-6-9/h2-6H,18H2,1H3,(H2,19,20)
InChIKeyKADALKRHNBXEJW-UHFFFAOYSA-N
XLogP2.87
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile (CID 3366201) is 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile is Cc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12.
What is the InChIKey of 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is KADALKRHNBXEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-8-10(7-17)15(19)20-16-11(8)12(18)14(22-16)13(21)9-5-3-2-4-6-9/h2-6H,18H2,1H3,(H2,19,20).
What are the key properties of 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 308.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 3366201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).