ethyl (6S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Formula:C22H27NO4S Mutagenic:low Tumorigenic:none Reproductive Effective:none ethyl (6S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is a drug-like molecule.

MolName	ethyl (6S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
MolecularFormula	C22H27NO4S
Smiles	CCOC(c1c(NC(COc2c(C)c(C)ccc2)=O)sc2c1CC[C@H](C)C2)=O
InChI	InChI=1S/C22H27NO4S/c1-5-26-22(25)20-16-10-9-13(2)11-18(16)28-21(20)23-19(24)12-27-17-8-6-7-14(3)15(17)4/h6-8,13H,5,9-12H2,1-4H3,(H,23,24)/t13-/m1/s1
InChIK	YQOGLYUKEXAYKC-CYBMUJFWSA-N
TotalMolweight	401.525
Molweight	401.525
MonoisotopicMass	401.166079
CLogP	4.8714
CLogS	-5.449
H Acceptors	5
H Donors	1
TotalSurfaceArea	312.76
Relative PSA	0.24907
PolarSurfaceArea	92.87
Druglikeness	-0.78549
Mutagenic	low
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	12
Amides	1
StereoCon	this enantiomer

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1 - ethyl (6S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | 2 - ethyl (6S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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