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

C23H17N3O2S — CID 11988204

IUPAC3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCCOc1nc2sc(C(=O)c3ccccc3)c(N)c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H17N3O2S/c1-2-28-22-16(13-24)17(14-9-5-3-6-10-14)18-19(25)21(29-23(18)26-22)20(27)15-11-7-4-8-12-15/h3-12H,2,25H2,1H3
InChIKeyAGOLYEKDDPCCGS-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.05
Rot. Bonds5

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

3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 11988204) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID11988204
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESCCOc1nc2sc(C(=O)c3ccccc3)c(N)c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H17N3O2S/c1-2-28-22-16(13-24)17(14-9-5-3-6-10-14)18-19(25)21(29-23(18)26-22)20(27)15-11-7-4-8-12-15/h3-12H,2,25H2,1H3
InChIKeyAGOLYEKDDPCCGS-UHFFFAOYSA-N
XLogP5.05
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (CID 11988204) is 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is CCOc1nc2sc(C(=O)c3ccccc3)c(N)c2c(-c2ccccc2)c1C#N.
What is the InChIKey of 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is AGOLYEKDDPCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-2-28-22-16(13-24)17(14-9-5-3-6-10-14)18-19(25)21(29-23(18)26-22)20(27)15-11-7-4-8-12-15/h3-12H,2,25H2,1H3.
What are the key properties of 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 399.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzoyl-6-ethoxy-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 11988204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).