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2-[[(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Formula:C34H29N5O2S Mutagenic:high Tumorigenic:low Reproductive Effective:none 2-[[(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is not a drug-like molecule.
MolName2-[[(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
MolecularFormulaC34H29N5O2S
SmilesNC(c1c(NC(/C(/C#N)=C/c(cc2)ccc2N(C(C2)c3ccccc3)N=C2c2ccccc2)=O)sc2c1CCCC2)=O
InChIInChI=1S/C34H29N5O2S/c35-21-25(33(41)37-34-31(32(36)40)27-13-7-8-14-30(27)42-34)19-22-15-17-26(18-16-22)39-29(24-11-5-2-6-12-24)20-28(38-39)23-9-3-1-4-10-23/h1-6,9-12,15-19,29H,7-8,13-14,20H2,(H2,36,40)(H,37,41)/t29-/m0/s1
InChIKSZEWYRCUORRRCD-LJAQVGFWSA-N
TotalMolweight571.703
Molweight571.703
MonoisotopicMass571.204195
CLogP6.751
CLogS-8.044
H Acceptors7
H Donors2
TotalSurfaceArea437.95
Relative PSA0.23242
PolarSurfaceArea139.82
Druglikeness-2.5911
Mutagenichigh
Tumorigeniclow
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.47619
Fragments1
Non HAtoms42
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms6
Symmetricatoms6
Amides2
StereoConracemate

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