(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

Formula:C21H16N4O2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is a drug-like molecule.

MolName	(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
MolecularFormula	C21H16N4O2S
Smiles	N#CCOc1ccc(/C=C(/C(Nc(sc2c3CCCC2)c3C#N)=O)\C#N)cc1
InChI	InChI=1S/C21H16N4O2S/c22-9-10-27-16-7-5-14(6-8-16)11-15(12-23)20(26)25-21-18(13-24)17-3-1-2-4-19(17)28-21/h5-8,11H,1-4,10H2,(H,25,26)
InChIK	QSHCYJUGGIVRPC-UHFFFAOYSA-N
TotalMolweight	388.45
Molweight	388.45
MonoisotopicMass	388.099396
CLogP	3.6188
CLogS	-6.261
H Acceptors	6
H Donors	1
TotalSurfaceArea	313.31
Relative PSA	0.30494
PolarSurfaceArea	137.94
Druglikeness	-5.371
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	6
Symmetricatoms	2
Amides	1
StereoCon

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1 - (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

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