(E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

Formula:C23H16N3O2BrS2 Mutagenic:high Tumorigenic:none Reproductive Effective:none (E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is not a drug-like molecule.

MolName	(E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
MolecularFormula	C23H16N3O2BrS2
Smiles	N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(o1)cc(Br)c1Sc1ccccc1
InChI	InChI=1S/C23H16BrN3O2S2/c24-19-11-15(29-23(19)30-16-6-2-1-3-7-16)10-14(12-25)21(28)27-22-18(13-26)17-8-4-5-9-20(17)31-22/h1-3,6-7,10-11H,4-5,8-9H2,(H,27,28)
InChIK	BFPLTYQQXWYNHC-UHFFFAOYSA-N
TotalMolweight	510.435
Molweight	510.435
MonoisotopicMass	508.986728
CLogP	5.8693
CLogS	-7.86
H Acceptors	5
H Donors	1
TotalSurfaceArea	353.41
Relative PSA	0.29309
PolarSurfaceArea	143.36
Druglikeness	-10.58
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.54839
Fragments	1
Non HAtoms	31
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	5
Symmetricatoms	2
Amides	1
StereoCon

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1 - (E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide | 2 - (E)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

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