C26H29N2O4ClS | Cheminformatics
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methyl (6R)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Formula:C26H29N2O4ClS Mutagenic:high Tumorigenic:none Reproductive Effective:none methyl (6R)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is not a drug-like molecule.
MolNamemethyl (6R)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
MolecularFormulaC26H29N2O4ClS
SmilesCCC(C)(C)[C@H](CC1)Cc2c1c(C(OC)=O)c(NC(c1c(C)onc1-c(cccc1)c1Cl)=O)s2
InChIInChI=1S/C26H29ClN2O4S/c1-6-26(3,4)15-11-12-17-19(13-15)34-24(21(17)25(31)32-5)28-23(30)20-14(2)33-29-22(20)16-9-7-8-10-18(16)27/h7-10,15H,6,11-13H2,1-5H3,(H,28,30)/t15-/m0/s1
InChIKFMBQRESFOXQWCZ-HNNXBMFYSA-N
TotalMolweight501.045
Molweight501.045
MonoisotopicMass500.153655
CLogP7.0597
CLogS-7.537
H Acceptors6
H Donors1
TotalSurfaceArea375.3
Relative PSA0.24775
PolarSurfaceArea109.67
Druglikeness-0.41325
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.47059
Fragments1
Non HAtoms34
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond7
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms12
Symmetricatoms1
Amides1
Aromatic Nitrogens1
StereoConthis enantiomer

Request More Details | methyl (6R)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate


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