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

C25H24N4O3S — CID 11641165

IUPAC2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCCc1ccccn1)C2
InChIInChI=1S/C25H24N4O3S/c26-16-21-20-11-14-29(25(31)32-15-12-19-8-4-5-13-27-19)17-22(20)33-24(21)28-23(30)10-9-18-6-2-1-3-7-18/h1-8,13H,9-12,14-15,17H2,(H,28,30)
InChIKeyCTIQKCBYKPKJJI-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.32
Rot. Bonds7

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

2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11641165) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11641165
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCCc1ccccn1)C2
InChIInChI=1S/C25H24N4O3S/c26-16-21-20-11-14-29(25(31)32-15-12-19-8-4-5-13-27-19)17-22(20)33-24(21)28-23(30)10-9-18-6-2-1-3-7-18/h1-8,13H,9-12,14-15,17H2,(H,28,30)
InChIKeyCTIQKCBYKPKJJI-UHFFFAOYSA-N
XLogP4.32
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11641165) is 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCCc1ccccn1)C2.
What is the InChIKey of 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is CTIQKCBYKPKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c26-16-21-20-11-14-29(25(31)32-15-12-19-8-4-5-13-27-19)17-22(20)33-24(21)28-23(30)10-9-18-6-2-1-3-7-18/h1-8,13H,9-12,14-15,17H2,(H,28,30).
What are the key properties of 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11641165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).