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

C22H18N4O3S — CID 11676080

IUPACpyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCc1ccccn1)C2
InChIInChI=1S/C22H18N4O3S/c23-12-18-17-9-11-26(22(28)29-14-16-8-4-5-10-24-16)13-19(17)30-21(18)25-20(27)15-6-2-1-3-7-15/h1-8,10H,9,11,13-14H2,(H,25,27)
InChIKeyAAQCIFIMLDUTQI-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.96
Rot. Bonds4

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

pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11676080) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11676080
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namepyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCc1ccccn1)C2
InChIInChI=1S/C22H18N4O3S/c23-12-18-17-9-11-26(22(28)29-14-16-8-4-5-10-24-16)13-19(17)30-21(18)25-20(27)15-6-2-1-3-7-15/h1-8,10H,9,11,13-14H2,(H,25,27)
InChIKeyAAQCIFIMLDUTQI-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

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

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Related Compounds

pyridin-2-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306343
pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11857360
pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11858120
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996
ethyl 3-cyano-2-[(4-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3675396
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497
N-[3-cyano-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 11502714
ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993633
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4615366
2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59301496
ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4062915

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11676080) is pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for pyridin-2-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)OCc1ccccn1)C2.
What is the InChIKey of pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is AAQCIFIMLDUTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c23-12-18-17-9-11-26(22(28)29-14-16-8-4-5-10-24-16)13-19(17)30-21(18)25-20(27)15-6-2-1-3-7-15/h1-8,10H,9,11,13-14H2,(H,25,27).
What are the key properties of pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
pyridin-2-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-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11676080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).