(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide

C20H20N4O2S — CID 69111948

IUPAC(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide
SMILESCCCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccn3)c2C#N)C1
InChIInChI=1S/C20H20N4O2S/c1-2-5-19(26)24-11-9-15-16(12-21)20(27-17(15)13-24)23-18(25)8-7-14-6-3-4-10-22-14/h3-4,6-8,10H,2,5,9,11,13H2,1H3,(H,23,25)/b8-7+
InChIKeyVRUXMAHMQVEAHB-BQYQJAHWSA-N
MW380.47 g/mol
LogP3.35
Rot. Bonds5

About (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide

(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide (PubChem CID 69111948) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide
PubChem CID69111948
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide
SMILESCCCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccn3)c2C#N)C1
InChIInChI=1S/C20H20N4O2S/c1-2-5-19(26)24-11-9-15-16(12-21)20(27-17(15)13-24)23-18(25)8-7-14-6-3-4-10-22-14/h3-4,6-8,10H,2,5,9,11,13H2,1H3,(H,23,25)/b8-7+
InChIKeyVRUXMAHMQVEAHB-BQYQJAHWSA-N
XLogP3.35
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide
CID 59306299
4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid
CID 59306387
[2-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-oxoethyl] acetate
CID 59306469
3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112858
(E)-N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 59306441
carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 158938045
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
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609601
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4668972
3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112075
(E)-N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 59306479
tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate
CID 68610014

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide (CID 69111948) is (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide is CCCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccn3)c2C#N)C1.
What is the InChIKey of (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide?
The InChIKey is VRUXMAHMQVEAHB-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-5-19(26)24-11-9-15-16(12-21)20(27-17(15)13-24)23-18(25)8-7-14-6-3-4-10-22-14/h3-4,6-8,10H,2,5,9,11,13H2,1H3,(H,23,25)/b8-7+.
What are the key properties of (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide?
(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide has a molecular weight of 380.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 69111948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).