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

C25H24N4O4S — CID 11857511

IUPACpyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccncc2)C3)c1
InChIInChI=1S/C25H24N4O4S/c1-32-19-4-2-3-17(13-19)5-6-23(30)28-24-21(14-26)20-9-12-29(15-22(20)34-24)25(31)33-16-18-7-10-27-11-8-18/h2-4,7-8,10-11,13H,5-6,9,12,15-16H2,1H3,(H,28,30)
InChIKeyATUKBOWJOALDGM-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.29
Rot. Bonds7

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

pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857511) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857511
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Namepyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccncc2)C3)c1
InChIInChI=1S/C25H24N4O4S/c1-32-19-4-2-3-17(13-19)5-6-23(30)28-24-21(14-26)20-9-12-29(15-22(20)34-24)25(31)33-16-18-7-10-27-11-8-18/h2-4,7-8,10-11,13H,5-6,9,12,15-16H2,1H3,(H,28,30)
InChIKeyATUKBOWJOALDGM-UHFFFAOYSA-N
XLogP4.29
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857511) is pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCc2ccncc2)C3)c1.
What is the InChIKey of pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ATUKBOWJOALDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-32-19-4-2-3-17(13-19)5-6-23(30)28-24-21(14-26)20-9-12-29(15-22(20)34-24)25(31)33-16-18-7-10-27-11-8-18/h2-4,7-8,10-11,13H,5-6,9,12,15-16H2,1H3,(H,28,30).
What are the key properties of pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).