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

C26H26N4O4S — CID 11857881

IUPACpyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccccn2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-2-33-20-8-5-6-18(14-20)9-10-24(31)29-25-22(15-27)21-11-13-30(16-23(21)35-25)26(32)34-17-19-7-3-4-12-28-19/h3-8,12,14H,2,9-11,13,16-17H2,1H3,(H,29,31)
InChIKeyUQYGKYMDGYUPCE-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.68
Rot. Bonds8

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

pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857881) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857881
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Namepyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccccn2)C3)c1
InChIInChI=1S/C26H26N4O4S/c1-2-33-20-8-5-6-18(14-20)9-10-24(31)29-25-22(15-27)21-11-13-30(16-23(21)35-25)26(32)34-17-19-7-3-4-12-28-19/h3-8,12,14H,2,9-11,13,16-17H2,1H3,(H,29,31)
InChIKeyUQYGKYMDGYUPCE-UHFFFAOYSA-N
XLogP4.68
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857881) is pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccccn2)C3)c1.
What is the InChIKey of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is UQYGKYMDGYUPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-33-20-8-5-6-18(14-20)9-10-24(31)29-25-22(15-27)21-11-13-30(16-23(21)35-25)26(32)34-17-19-7-3-4-12-28-19/h3-8,12,14H,2,9-11,13,16-17H2,1H3,(H,29,31).
What are the key properties of pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-cyano-2-[3-(3-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).