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[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] thiophene-2-carboxylate

Formula:C25H24N4O3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] thiophene-2-carboxylate is a drug-like molecule.
MolName[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] thiophene-2-carboxylate
MolecularFormulaC25H24N4O3S2
SmilesN=C(/C1=C/c(cc2)ccc2OC(c2cccs2)=O)N2N=C(CCC3CCCCC3)SC2=NC1=O
InChIInChI=1S/C25H24N4O3S2/c26-22-19(15-17-8-11-18(12-9-17)32-24(31)20-7-4-14-33-20)23(30)27-25-29(22)28-21(34-25)13-10-16-5-2-1-3-6-16/h4,7-9,11-12,14-16,26H,1-3,5-6,10,13H2
InChIKSRDQRXRHAFINEL-UHFFFAOYSA-N
TotalMolweight492.623
Molweight492.623
MonoisotopicMass492.128981
CLogP4.1102
CLogS-5.182
H Acceptors7
H Donors1
TotalSurfaceArea361.53
Relative PSA0.32114
PolarSurfaceArea148.72
Druglikeness0.81255
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.61765
Fragments1
Non HAtoms34
NonCHAtoms9
Electronegative Atoms9
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms10
Symmetricatoms4
BasicNitrogens1
StereoCon

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