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

C22H20N4O4S — CID 11597282

IUPACpyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2ccco2)sc2c1CCN(C(=O)OCc1ccccn1)C2
InChIInChI=1S/C22H20N4O4S/c23-12-18-17-8-10-26(22(28)30-14-15-4-1-2-9-24-15)13-19(17)31-21(18)25-20(27)7-6-16-5-3-11-29-16/h1-5,9,11H,6-8,10,13-14H2,(H,25,27)
InChIKeyPAFSUSZTQWDKQU-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.87
Rot. Bonds6

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

pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11597282) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11597282
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Namepyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)CCc2ccco2)sc2c1CCN(C(=O)OCc1ccccn1)C2
InChIInChI=1S/C22H20N4O4S/c23-12-18-17-8-10-26(22(28)30-14-15-4-1-2-9-24-15)13-19(17)31-21(18)25-20(27)7-6-16-5-3-11-29-16/h1-5,9,11H,6-8,10,13-14H2,(H,25,27)
InChIKeyPAFSUSZTQWDKQU-UHFFFAOYSA-N
XLogP3.87
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.87
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-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11597282) is pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)CCc2ccco2)sc2c1CCN(C(=O)OCc1ccccn1)C2.
What is the InChIKey of pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is PAFSUSZTQWDKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c23-12-18-17-8-10-26(22(28)30-14-15-4-1-2-9-24-15)13-19(17)31-21(18)25-20(27)7-6-16-5-3-11-29-16/h1-5,9,11H,6-8,10,13-14H2,(H,25,27).
What are the key properties of pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-2-ylmethyl 3-cyano-2-[3-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.87, 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-(furan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11597282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).