3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile

C12H10N4OS — CID 3409545

IUPAC3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cc2c(N)c(C(=O)C3CC3)sc2nc1N
InChIInChI=1S/C12H10N4OS/c13-4-6-3-7-8(14)10(9(17)5-1-2-5)18-12(7)16-11(6)15/h3,5H,1-2,14H2,(H2,15,16)
InChIKeyIRAKIWSRUPVJRT-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.93
Rot. Bonds2

About 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 3409545) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID3409545
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cc2c(N)c(C(=O)C3CC3)sc2nc1N
InChIInChI=1S/C12H10N4OS/c13-4-6-3-7-8(14)10(9(17)5-1-2-5)18-12(7)16-11(6)15/h3,5H,1-2,14H2,(H2,15,16)
InChIKeyIRAKIWSRUPVJRT-UHFFFAOYSA-N
XLogP1.93
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.93
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-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 3409545) is 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile is N#Cc1cc2c(N)c(C(=O)C3CC3)sc2nc1N.
What is the InChIKey of 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is IRAKIWSRUPVJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c13-4-6-3-7-8(14)10(9(17)5-1-2-5)18-12(7)16-11(6)15/h3,5H,1-2,14H2,(H2,15,16).
What are the key properties of 3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 258.31 g/mol, XLogP of 1.93, 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-(cyclopropanecarbonyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 3409545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).