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

C21H24N2O5S — CID 1047282

IUPACdiethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H24N2O5S/c1-3-27-20(25)18-15-10-11-23(21(26)28-4-2)13-16(15)29-19(18)22-17(24)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,22,24)
InChIKeyVGPWTFYBPQKGKW-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.62
Rot. Bonds6

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

diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 1047282) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID1047282
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namediethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C21H24N2O5S/c1-3-27-20(25)18-15-10-11-23(21(26)28-4-2)13-16(15)29-19(18)22-17(24)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,22,24)
InChIKeyVGPWTFYBPQKGKW-UHFFFAOYSA-N
XLogP3.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 1047282) is diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is VGPWTFYBPQKGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-27-20(25)18-15-10-11-23(21(26)28-4-2)13-16(15)29-19(18)22-17(24)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,22,24).
What are the key properties of diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 1047282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).