Menu

[4-[(Z)-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

Formula:C25H19N4O4BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(Z)-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is not a drug-like molecule.
MolName[4-[(Z)-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
MolecularFormulaC25H19N4O4BrS
SmilesN#Cc1c(NC(C(N/N=C\c(cc2)ccc2OC(c2cccc(Br)c2)=O)=O)=O)sc2c1CCCC2
InChIInChI=1S/C25H19BrN4O4S/c26-17-5-3-4-16(12-17)25(33)34-18-10-8-15(9-11-18)14-28-30-23(32)22(31)29-24-20(13-27)19-6-1-2-7-21(19)35-24/h3-5,8-12,14H,1-2,6-7H2,(H,29,31)(H,30,32)
InChIKFMBIFUZHWRPHGF-UHFFFAOYSA-N
TotalMolweight551.42
Molweight551.42
MonoisotopicMass550.031037
CLogP5.3482
CLogS-7.854
H Acceptors8
H Donors2
TotalSurfaceArea381.53
Relative PSA0.30789
PolarSurfaceArea148.89
Druglikeness-6.2696
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide
Shape Index0.6
Fragments1
Non HAtoms35
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond7
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms5
Symmetricatoms2
Amides1
StereoCon

Request More Details | [4-[(Z)-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments