ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate

C20H16N2O2S2 — CID 1042523

IUPACethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H16N2O2S2/c1-2-24-20(23)18-17(21)16-13(12-7-4-3-5-8-12)11-14(22-19(16)26-18)15-9-6-10-25-15/h3-11H,2,21H2,1H3
InChIKeyPMBVYACHMOOETD-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.45
Rot. Bonds4

About ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 1042523) has the molecular formula C20H16N2O2S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID1042523
Molecular FormulaC20H16N2O2S2
Molecular Weight380.49 g/mol
Exact Mass380.07
IUPAC Nameethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H16N2O2S2/c1-2-24-20(23)18-17(21)16-13(12-7-4-3-5-8-12)11-14(22-19(16)26-18)15-9-6-10-25-15/h3-11H,2,21H2,1H3
InChIKeyPMBVYACHMOOETD-UHFFFAOYSA-N
XLogP5.45
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate (CID 1042523) is ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is PMBVYACHMOOETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S2/c1-2-24-20(23)18-17(21)16-13(12-7-4-3-5-8-12)11-14(22-19(16)26-18)15-9-6-10-25-15/h3-11H,2,21H2,1H3.
What are the key properties of ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 1042523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).