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2-[2-oxo-2-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Formula:C26H25N3O3S2 Mutagenic:none Tumorigenic:low Reproductive Effective:high 2-[2-oxo-2-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is a drug-like molecule.
MolName2-[2-oxo-2-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
MolecularFormulaC26H25N3O3S2
SmilesO=C(CN(C(C1C2CC=CC1)=O)C2=O)N(C(C1CCC2)c3cccs3)N=C1/C2=C/c1cccs1
InChIInChI=1S/C26H25N3O3S2/c30-22(15-28-25(31)18-8-1-2-9-19(18)26(28)32)29-24(21-11-5-13-34-21)20-10-3-6-16(23(20)27-29)14-17-7-4-12-33-17/h1-2,4-5,7,11-14,18-20,24H,3,6,8-10,15H2
InChIKMQBBGRRWJQFSMN-UHFFFAOYSA-N
TotalMolweight491.635
Molweight491.635
MonoisotopicMass491.133732
CLogP3.752
CLogS-4.913
H Acceptors6
TotalSurfaceArea351.49
Relative PSA0.28009
PolarSurfaceArea126.53
Druglikeness3.0069
Mutagenicnone
Tumorigeniclow
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.44118
Fragments1
Non HAtoms34
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond4
Rings Closures6
Small Rings6
Aromatic Rings2
Aromatic Atoms10
Sp3Atoms10
Symmetricatoms5
Amides1
StereoConunknown chirality

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