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

Formula:C20H22N2O5S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none N-(1,1-dioxothiolan-3-yl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is a drug-like molecule.

MolName	N-(1,1-dioxothiolan-3-yl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
MolecularFormula	C20H22N2O5S2
Smiles	O=C(/C=C/c1ccco1)Nc1c(C(NC(CC2)CS2(=O)=O)=O)c(CCCC2)c2s1
InChI	InChI=1S/C20H22N2O5S2/c23-17(8-7-14-4-3-10-27-14)22-20-18(15-5-1-2-6-16(15)28-20)19(24)21-13-9-11-29(25,26)12-13/h3-4,7-8,10,13H,1-2,5-6,9,11-12H2,(H,21,24)(H,22,23)/t13-/m1/s1
InChIK	TZVFNKUWVDFRFK-CYBMUJFWSA-N
TotalMolweight	434.536
Molweight	434.536
MonoisotopicMass	434.097013
CLogP	2.3405
CLogS	-4.981
H Acceptors	7
H Donors	2
TotalSurfaceArea	313.97
Relative PSA	0.35688
PolarSurfaceArea	142.1
Druglikeness	-4.5793
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.51724
Fragments	1
Non HAtoms	29
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	9
Symmetricatoms	1
Amides	2
StereoCon	racemate

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

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