ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate

C22H18N2O2S — CID 1108230

IUPACethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H18N2O2S/c1-2-26-22(25)20-19(23)18-16(14-9-5-3-6-10-14)13-17(24-21(18)27-20)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3
InChIKeyTXLKVSMOZZXCTK-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.39
Rot. Bonds4

About ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 1108230) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID1108230
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Nameethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H18N2O2S/c1-2-26-22(25)20-19(23)18-16(14-9-5-3-6-10-14)13-17(24-21(18)27-20)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3
InChIKeyTXLKVSMOZZXCTK-UHFFFAOYSA-N
XLogP5.39
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate (CID 1108230) is ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is TXLKVSMOZZXCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-2-26-22(25)20-19(23)18-16(14-9-5-3-6-10-14)13-17(24-21(18)27-20)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3.
What are the key properties of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 1108230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).