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

C24H23N5O3S — CID 11576250

IUPAC2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2cccnc2)sc2c1CCN(C(=O)OCCc1ccccn1)C2
InChIInChI=1S/C24H23N5O3S/c25-14-20-19-8-12-29(24(31)32-13-9-18-5-1-2-11-27-18)16-21(19)33-23(20)28-22(30)7-6-17-4-3-10-26-15-17/h1-5,10-11,15H,6-9,12-13,16H2,(H,28,30)
InChIKeyLKDJCACMXMUAEK-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.72
Rot. Bonds7

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

2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11576250) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11576250
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2cccnc2)sc2c1CCN(C(=O)OCCc1ccccn1)C2
InChIInChI=1S/C24H23N5O3S/c25-14-20-19-8-12-29(24(31)32-13-9-18-5-1-2-11-27-18)16-21(19)33-23(20)28-22(30)7-6-17-4-3-10-26-15-17/h1-5,10-11,15H,6-9,12-13,16H2,(H,28,30)
InChIKeyLKDJCACMXMUAEK-UHFFFAOYSA-N
XLogP3.72
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11576250) is 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-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-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)CCc2cccnc2)sc2c1CCN(C(=O)OCCc1ccccn1)C2.
What is the InChIKey of 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is LKDJCACMXMUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c25-14-20-19-8-12-29(24(31)32-13-9-18-5-1-2-11-27-18)16-21(19)33-23(20)28-22(30)7-6-17-4-3-10-26-15-17/h1-5,10-11,15H,6-9,12-13,16H2,(H,28,30).
What are the key properties of 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 461.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11576250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).