(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enamide

Formula:C35H26N4OS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enamide is not a drug-like molecule.

MolName	(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enamide
MolecularFormula	C35H26N4OS
Smiles	N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cc1-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChI	InChI=1S/C35H26N4OS/c36-22-27(34(40)38-35-30(23-37)29-18-10-11-19-32(29)41-35)20-26-21-31(24-12-4-1-5-13-24)39(28-16-8-3-9-17-28)33(26)25-14-6-2-7-15-25/h1-9,12-17,20-21H,10-11,18-19H2,(H,38,40)
InChIK	NUROXKJGVCVYHX-UHFFFAOYSA-N
TotalMolweight	550.684
Molweight	550.684
MonoisotopicMass	550.182731
CLogP	7.7222
CLogS	-11.664
H Acceptors	5
H Donors	1
TotalSurfaceArea	436.32
Relative PSA	0.18072
PolarSurfaceArea	109.85
Druglikeness	-4.6033
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.39024
Fragments	1
Non HAtoms	41
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	28
Sp3Atoms	4
Symmetricatoms	6
Amides	1
Aromatic Nitrogens	1
StereoCon

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1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enamide

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