5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile

C21H13N5S — CID 4113248

IUPAC5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile
SMILESN#Cc1c(N)nc2c(C#N)c(Nc3ccccc3)sc2c1-c1ccccc1
InChIInChI=1S/C21H13N5S/c22-11-15-17(13-7-3-1-4-8-13)19-18(26-20(15)24)16(12-23)21(27-19)25-14-9-5-2-6-10-14/h1-10,25H,(H2,24,26)
InChIKeyKWLFYIIXMDGMBJ-UHFFFAOYSA-N
MW367.44 g/mol
LogP5.03
Rot. Bonds3

About 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile

5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile (PubChem CID 4113248) has the molecular formula C21H13N5S and a molecular weight of 367.44 g/mol. Its IUPAC name is 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile
PubChem CID4113248
Molecular FormulaC21H13N5S
Molecular Weight367.44 g/mol
Exact Mass367.09
IUPAC Name5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile
SMILESN#Cc1c(N)nc2c(C#N)c(Nc3ccccc3)sc2c1-c1ccccc1
InChIInChI=1S/C21H13N5S/c22-11-15-17(13-7-3-1-4-8-13)19-18(26-20(15)24)16(12-23)21(27-19)25-14-9-5-2-6-10-14/h1-10,25H,(H2,24,26)
InChIKeyKWLFYIIXMDGMBJ-UHFFFAOYSA-N
XLogP5.03
TPSA98.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile?
The IUPAC name of 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile (CID 4113248) is 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile.
What is the SMILES notation for 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile?
The canonical SMILES for 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile is N#Cc1c(N)nc2c(C#N)c(Nc3ccccc3)sc2c1-c1ccccc1.
What is the InChIKey of 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile?
The InChIKey is KWLFYIIXMDGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5S/c22-11-15-17(13-7-3-1-4-8-13)19-18(26-20(15)24)16(12-23)21(27-19)25-14-9-5-2-6-10-14/h1-10,25H,(H2,24,26).
What are the key properties of 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile?
5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile has a molecular weight of 367.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile is sourced from PubChem (CID 4113248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).