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

C24H22N4O3S — CID 11640877

IUPACpyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C24H22N4O3S/c25-13-20-19-10-12-28(24(30)31-16-18-7-4-11-26-14-18)15-21(19)32-23(20)27-22(29)9-8-17-5-2-1-3-6-17/h1-7,11,14H,8-10,12,15-16H2,(H,27,29)
InChIKeyXFSIYWBNCKCDJV-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.28
Rot. Bonds6

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

pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11640877) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11640877
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Namepyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C24H22N4O3S/c25-13-20-19-10-12-28(24(30)31-16-18-7-4-11-26-14-18)15-21(19)32-23(20)27-22(29)9-8-17-5-2-1-3-6-17/h1-7,11,14H,8-10,12,15-16H2,(H,27,29)
InChIKeyXFSIYWBNCKCDJV-UHFFFAOYSA-N
XLogP4.28
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.28
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-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11640877) is pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 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)OCc1cccnc1)C2.
What is the InChIKey of pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is XFSIYWBNCKCDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c25-13-20-19-10-12-28(24(30)31-16-18-7-4-11-26-14-18)15-21(19)32-23(20)27-22(29)9-8-17-5-2-1-3-6-17/h1-7,11,14H,8-10,12,15-16H2,(H,27,29).
What are the key properties of pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.28, 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-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11640877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).