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

Formula:C20H14N3O3ClS Mutagenic:none Tumorigenic:high Reproductive Effective:none (E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is a drug-like molecule.

MolName	(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
MolecularFormula	C20H14N3O3ClS
Smiles	N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cc1OCOc1c1)c1Cl
InChI	InChI=1S/C20H14ClN3O3S/c21-15-7-17-16(26-10-27-17)6-11(15)5-12(8-22)19(25)24-20-14(9-23)13-3-1-2-4-18(13)28-20/h5-7H,1-4,10H2,(H,24,25)
InChIK	ZYAOYOQLAIBHLK-UHFFFAOYSA-N
TotalMolweight	411.868
Molweight	411.868
MonoisotopicMass	411.044439
CLogP	4.7543
CLogS	-7.242
H Acceptors	6
H Donors	1
TotalSurfaceArea	303.52
Relative PSA	0.30304
PolarSurfaceArea	123.38
Druglikeness	-5.1763
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Amides	1
StereoCon

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

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