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

C25H24N4O4S — CID 11857358

IUPACpyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C25H24N4O4S/c1-32-21-7-3-2-6-18(21)8-9-23(30)28-24-20(13-26)19-10-12-29(15-22(19)34-24)25(31)33-16-17-5-4-11-27-14-17/h2-7,11,14H,8-10,12,15-16H2,1H3,(H,28,30)
InChIKeyVBWHOYYFGFCMDQ-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.29
Rot. Bonds7

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

pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857358) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11857358
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Namepyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C25H24N4O4S/c1-32-21-7-3-2-6-18(21)8-9-23(30)28-24-20(13-26)19-10-12-29(15-22(19)34-24)25(31)33-16-17-5-4-11-27-14-17/h2-7,11,14H,8-10,12,15-16H2,1H3,(H,28,30)
InChIKeyVBWHOYYFGFCMDQ-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-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857358) is pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)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-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2.
What is the InChIKey of pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is VBWHOYYFGFCMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-32-21-7-3-2-6-18(21)8-9-23(30)28-24-20(13-26)19-10-12-29(15-22(19)34-24)25(31)33-16-17-5-4-11-27-14-17/h2-7,11,14H,8-10,12,15-16H2,1H3,(H,28,30).
What are the key properties of pyridin-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-cyano-2-[3-(2-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-3-ylmethyl 3-cyano-2-[3-(2-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).