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

C21H14N4OS — CID 1070240

IUPAC3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C21H14N4OS/c22-11-14-15(12-7-3-1-4-8-12)16-17(23)19(27-21(16)25-20(14)24)18(26)13-9-5-2-6-10-13/h1-10H,23H2,(H2,24,25)
InChIKeyILFPDFLKWHEXDA-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.23
Rot. Bonds3

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

3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 1070240) has the molecular formula C21H14N4OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID1070240
Molecular FormulaC21H14N4OS
Molecular Weight370.44 g/mol
Exact Mass370.09
IUPAC Name3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C21H14N4OS/c22-11-14-15(12-7-3-1-4-8-12)16-17(23)19(27-21(16)25-20(14)24)18(26)13-9-5-2-6-10-13/h1-10H,23H2,(H2,24,25)
InChIKeyILFPDFLKWHEXDA-UHFFFAOYSA-N
XLogP4.23
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.23
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-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (CID 1070240) is 3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1ccccc1.
What is the InChIKey of 3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ILFPDFLKWHEXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4OS/c22-11-14-15(12-7-3-1-4-8-12)16-17(23)19(27-21(16)25-20(14)24)18(26)13-9-5-2-6-10-13/h1-10H,23H2,(H2,24,25).
What are the key properties of 3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 370.44 g/mol, XLogP of 4.23, 3 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-phenylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 1070240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).