(E)-2-benzoyl-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile

Formula:C22H13NOS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-benzoyl-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-benzoyl-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
MolecularFormula	C22H13NOS
Smiles	N#C/C(/C(c1ccccc1)=O)=C\c1ccc(C#Cc2ccccc2)s1
InChI	InChI=1S/C22H13NOS/c23-16-19(22(24)18-9-5-2-6-10-18)15-21-14-13-20(25-21)12-11-17-7-3-1-4-8-17/h1-10,13-15H
InChIK	GHLUCMZBXUUEKI-UHFFFAOYSA-N
TotalMolweight	339.417
Molweight	339.417
MonoisotopicMass	339.071784
CLogP	5.2886
CLogS	-5.268
H Acceptors	2
TotalSurfaceArea	282.69
Relative PSA	0.16612
PolarSurfaceArea	69.1
Druglikeness	-6.1887
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.64
Fragments	1
Non HAtoms	25
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Symmetricatoms	4
StereoCon

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