pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H26N4O4S — CID 11857583

IUPACpyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC1=CC=CC=C1CCC(=O)NC2=C(C3=C(S2)CN(CC3)C(=O)OCC4=CN=CC=C4)C#N
InChIInChI=1S/C26H26N4O4S/c1-2-33-22-8-4-3-7-19(22)9-10-24(31)29-25-21(14-27)20-11-13-30(16-23(20)35-25)26(32)34-17-18-6-5-12-28-15-18/h3-8,12,15H,2,9-11,13,16-17H2,1H3,(H,29,31)
InChIKeyVYXCTKPVCDLARF-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.80
Rot. Bonds9

About pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857583) has the molecular formula C26H26N4O4S and a molecular weight of 490.60 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857583
Molecular FormulaC26H26N4O4S
Molecular Weight490.60 g/mol
Exact Mass490.17
IUPAC Namepyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC1=CC=CC=C1CCC(=O)NC2=C(C3=C(S2)CN(CC3)C(=O)OCC4=CN=CC=C4)C#N
InChIInChI=1S/C26H26N4O4S/c1-2-33-22-8-4-3-7-19(22)9-10-24(31)29-25-21(14-27)20-11-13-30(16-23(20)35-25)26(32)34-17-18-6-5-12-28-15-18/h3-8,12,15H,2,9-11,13,16-17H2,1H3,(H,29,31)
InChIKeyVYXCTKPVCDLARF-UHFFFAOYSA-N
XLogP3.80
TPSA133.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity774

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857583) is pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC1=CC=CC=C1CCC(=O)NC2=C(C3=C(S2)CN(CC3)C(=O)OCC4=CN=CC=C4)C#N.
What is the InChIKey of pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is VYXCTKPVCDLARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-33-22-8-4-3-7-19(22)9-10-24(31)29-25-21(14-27)20-11-13-30(16-23(20)35-25)26(32)34-17-18-6-5-12-28-15-18/h3-8,12,15H,2,9-11,13,16-17H2,1H3,(H,29,31).
What are the key properties of pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).