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2-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Formula:C24H16N6O2Cl2S2 Mutagenic:none Tumorigenic:none Reproductive Effective:low 2-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is not a drug-like molecule.
MolName2-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
MolecularFormulaC24H16N6O2Cl2S2
SmilesN#Cc1c(/N=C\c(cc2)cc([N+]([O-])=O)c2Sc2n[nH]c(-c(ccc(Cl)c3)c3Cl)n2)sc2c1CCCC2
InChIInChI=1S/C24H16Cl2N6O2S2/c25-14-6-7-16(18(26)10-14)22-29-24(31-30-22)36-21-8-5-13(9-19(21)32(33)34)12-28-23-17(11-27)15-3-1-2-4-20(15)35-23/h5-10,12H,1-4H2,(H,29,30,31)
InChIKFNFQCYVJACNODE-UHFFFAOYSA-N
TotalMolweight555.469
Molweight555.469
MonoisotopicMass554.015318
CLogP5.8485
CLogS-9.765
H Acceptors8
H Donors1
TotalSurfaceArea395.58
Relative PSA0.32679
PolarSurfaceArea177.08
Druglikeness-10.739
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.55556
Fragments1
Non HAtoms36
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms6
Aromatic Nitrogens3
AcidicOxygens1
StereoCon

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