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(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enamide

Formula:C30H19N6O3F3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enamide is not a drug-like molecule.
MolName(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enamide
MolecularFormulaC30H19N6O3F3S2
SmilesN#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C/c(cc(cc1)[N+]([O-])=O)c1Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C30H19F3N6O3S2/c31-30(32,33)26-14-23(17-6-2-1-3-7-17)36-29(37-26)44-24-11-10-20(39(41)42)13-18(24)12-19(15-34)27(40)38-28-22(16-35)21-8-4-5-9-25(21)43-28/h1-3,6-7,10-14H,4-5,8-9H2,(H,38,40)
InChIKFYJXBSIJADSTME-UHFFFAOYSA-N
TotalMolweight632.646
Molweight632.646
MonoisotopicMass632.091213
CLogP6.2678
CLogS-9.386
H Acceptors9
H Donors1
TotalSurfaceArea455.5
Relative PSA0.31137
PolarSurfaceArea201.82
Druglikeness-17.42
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; aromatic nitro
Shape Index0.43182
Fragments1
Non HAtoms44
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms7
Symmetricatoms4
Amides1
Aromatic Nitrogens2
AcidicOxygens1
StereoCon

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