2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Formula:C22H23N2O4ClS2 Mutagenic:none Tumorigenic:high Reproductive Effective:none 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is a drug-like molecule.

MolName	2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
MolecularFormula	C22H23N2O4ClS2
Smiles	O=C(/C=C/c(cccc1)c1Cl)Nc1c(C(N[C@@H](CC2)CS2(=O)=O)=O)c(CCCC2)c2s1
InChI	InChI=1S/C22H23ClN2O4S2/c23-17-7-3-1-5-14(17)9-10-19(26)25-22-20(16-6-2-4-8-18(16)30-22)21(27)24-15-11-12-31(28,29)13-15/h1,3,5,7,9-10,15H,2,4,6,8,11-13H2,(H,24,27)(H,25,26)/t15-/m0/s1
InChIK	KORRNMJHBULBKW-HNNXBMFYSA-N
TotalMolweight	479.02
Molweight	479.02
MonoisotopicMass	478.078775
CLogP	3.7578
CLogS	-6.035
H Acceptors	6
H Donors	2
TotalSurfaceArea	339.7
Relative PSA	0.28831
PolarSurfaceArea	128.96
Druglikeness	-4.0002
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.51613
Fragments	1
Non HAtoms	31
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	9
Symmetricatoms	1
Amides	2
StereoCon	this enantiomer

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1 - 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | 2 - 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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