3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide

C12H13N5OS — CID 3115449

IUPAC3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C12H13N5OS/c1-4(2)6-5(3-13)10(15)17-12-7(6)8(14)9(19-12)11(16)18/h4H,14H2,1-2H3,(H2,15,17)(H2,16,18)
InChIKeyMCXTXFXCCCVHBL-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.55
Rot. Bonds2

About 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 3115449) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID3115449
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C12H13N5OS/c1-4(2)6-5(3-13)10(15)17-12-7(6)8(14)9(19-12)11(16)18/h4H,14H2,1-2H3,(H2,15,17)(H2,16,18)
InChIKeyMCXTXFXCCCVHBL-UHFFFAOYSA-N
XLogP1.55
TPSA131.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide (CID 3115449) is 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide is CC(C)c1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12.
What is the InChIKey of 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MCXTXFXCCCVHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-4(2)6-5(3-13)10(15)17-12-7(6)8(14)9(19-12)11(16)18/h4H,14H2,1-2H3,(H2,15,17)(H2,16,18).
What are the key properties of 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 275.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 3115449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).