2-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Formula:C20H20N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is a drug-like molecule.

MolName	2-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
MolecularFormula	C20H20N4O3S
Smiles	N#Cc1c(/N=C/c(cc2)cc([N+]([O-])=O)c2N2CCOCC2)sc2c1CCCC2
InChI	InChI=1S/C20H20N4O3S/c21-12-16-15-3-1-2-4-19(15)28-20(16)22-13-14-5-6-17(18(11-14)24(25)26)23-7-9-27-10-8-23/h5-6,11,13H,1-4,7-10H2
InChIK	FISDKJDTRLRJGM-UHFFFAOYSA-N
TotalMolweight	396.47
Molweight	396.47
MonoisotopicMass	396.125611
CLogP	2.8294
CLogS	-5.746
H Acceptors	7
TotalSurfaceArea	302.48
Relative PSA	0.29556
PolarSurfaceArea	122.68
Druglikeness	-11.126
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	11
Symmetricatoms	2
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

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1 - 2-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | 2 - 2-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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