3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile

C9H6N4OS — CID 129257425

IUPAC3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cc2c(N)c(C=O)sc2nc1N
InChIInChI=1S/C9H6N4OS/c10-2-4-1-5-7(11)6(3-14)15-9(5)13-8(4)12/h1,3H,11H2,(H2,12,13)
InChIKeyFXLLTGKIQSDMND-UHFFFAOYSA-N
MW218.24 g/mol
LogP1.14
Rot. Bonds1

About 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 129257425) has the molecular formula C9H6N4OS and a molecular weight of 218.24 g/mol. Its IUPAC name is 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID129257425
Molecular FormulaC9H6N4OS
Molecular Weight218.24 g/mol
Exact Mass218.03
IUPAC Name3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cc2c(N)c(C=O)sc2nc1N
InChIInChI=1S/C9H6N4OS/c10-2-4-1-5-7(11)6(3-14)15-9(5)13-8(4)12/h1,3H,11H2,(H2,12,13)
InChIKeyFXLLTGKIQSDMND-UHFFFAOYSA-N
XLogP1.14
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile (CID 129257425) is 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1cc2c(N)c(C=O)sc2nc1N.
What is the InChIKey of 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is FXLLTGKIQSDMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4OS/c10-2-4-1-5-7(11)6(3-14)15-9(5)13-8(4)12/h1,3H,11H2,(H2,12,13).
What are the key properties of 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 218.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-formylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 129257425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).