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

C25H24N4O3S — CID 11648284

IUPACpyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2)c1ccccc1
InChIInChI=1S/C25H24N4O3S/c1-17(19-7-3-2-4-8-19)12-23(30)28-24-21(13-26)20-9-11-29(15-22(20)33-24)25(31)32-16-18-6-5-10-27-14-18/h2-8,10,14,17H,9,11-12,15-16H2,1H3,(H,28,30)
InChIKeyHVRYPCDTMGFNLL-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.84
Rot. Bonds6

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

pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11648284) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11648284
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Namepyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2)c1ccccc1
InChIInChI=1S/C25H24N4O3S/c1-17(19-7-3-2-4-8-19)12-23(30)28-24-21(13-26)20-9-11-29(15-22(20)33-24)25(31)32-16-18-6-5-10-27-14-18/h2-8,10,14,17H,9,11-12,15-16H2,1H3,(H,28,30)
InChIKeyHVRYPCDTMGFNLL-UHFFFAOYSA-N
XLogP4.84
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11648284) is pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1cccnc1)C2)c1ccccc1.
What is the InChIKey of pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HVRYPCDTMGFNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-17(19-7-3-2-4-8-19)12-23(30)28-24-21(13-26)20-9-11-29(15-22(20)33-24)25(31)32-16-18-6-5-10-27-14-18/h2-8,10,14,17H,9,11-12,15-16H2,1H3,(H,28,30).
What are the key properties of pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11648284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).