diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C20H23N3O5S — CID 57390803

IUPACdiethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2cccnc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C20H23N3O5S/c1-3-27-19(25)17-14-7-9-23(20(26)28-4-2)12-15(14)29-18(17)22-16(24)10-13-6-5-8-21-11-13/h5-6,8,11H,3-4,7,9-10,12H2,1-2H3,(H,22,24)
InChIKeyTUDQCKCBILCQKT-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.02
Rot. Bonds6

About diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 57390803) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID57390803
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namediethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2cccnc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C20H23N3O5S/c1-3-27-19(25)17-14-7-9-23(20(26)28-4-2)12-15(14)29-18(17)22-16(24)10-13-6-5-8-21-11-13/h5-6,8,11H,3-4,7,9-10,12H2,1-2H3,(H,22,24)
InChIKeyTUDQCKCBILCQKT-UHFFFAOYSA-N
XLogP3.02
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 57390803) is diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)Cc2cccnc2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is TUDQCKCBILCQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-3-27-19(25)17-14-7-9-23(20(26)28-4-2)12-15(14)29-18(17)22-16(24)10-13-6-5-8-21-11-13/h5-6,8,11H,3-4,7,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 417.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 57390803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).