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

C23H21N5O3S — CID 11532427

IUPACpyridin-2-ylmethyl 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)OCc1ccccn1)C2
InChIInChI=1S/C23H21N5O3S/c24-12-19-18-8-11-28(23(30)31-15-17-5-1-2-10-26-17)14-20(18)32-22(19)27-21(29)7-6-16-4-3-9-25-13-16/h1-5,9-10,13H,6-8,11,14-15H2,(H,27,29)
InChIKeyWIXIKSKCEZHZLY-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.68
Rot. Bonds6

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

pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11532427) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11532427
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Namepyridin-2-ylmethyl 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)OCc1ccccn1)C2
InChIInChI=1S/C23H21N5O3S/c24-12-19-18-8-11-28(23(30)31-15-17-5-1-2-10-26-17)14-20(18)32-22(19)27-21(29)7-6-16-4-3-9-25-13-16/h1-5,9-10,13H,6-8,11,14-15H2,(H,27,29)
InChIKeyWIXIKSKCEZHZLY-UHFFFAOYSA-N
XLogP3.68
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11532427) is pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 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)OCc1ccccn1)C2.
What is the InChIKey of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is WIXIKSKCEZHZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-12-19-18-8-11-28(23(30)31-15-17-5-1-2-10-26-17)14-20(18)32-22(19)27-21(29)7-6-16-4-3-9-25-13-16/h1-5,9-10,13H,6-8,11,14-15H2,(H,27,29).
What are the key properties of pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11532427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).