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

C22H18N4O3S — CID 11538976

IUPACpyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C22H18N4O3S/c23-11-18-17-8-10-26(22(28)29-14-15-5-4-9-24-12-15)13-19(17)30-21(18)25-20(27)16-6-2-1-3-7-16/h1-7,9,12H,8,10,13-14H2,(H,25,27)
InChIKeyNQWCZGIYMPBFHZ-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.96
Rot. Bonds4

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

pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11538976) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11538976
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namepyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCc1cccnc1)C2
InChIInChI=1S/C22H18N4O3S/c23-11-18-17-8-10-26(22(28)29-14-15-5-4-9-24-12-15)13-19(17)30-21(18)25-20(27)16-6-2-1-3-7-16/h1-7,9,12H,8,10,13-14H2,(H,25,27)
InChIKeyNQWCZGIYMPBFHZ-UHFFFAOYSA-N
XLogP3.96
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11538976) is pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCc1cccnc1)C2.
What is the InChIKey of pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is NQWCZGIYMPBFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c23-11-18-17-8-10-26(22(28)29-14-15-5-4-9-24-12-15)13-19(17)30-21(18)25-20(27)16-6-2-1-3-7-16/h1-7,9,12H,8,10,13-14H2,(H,25,27).
What are the key properties of pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11538976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).