2-[3-[(E)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

Formula:C20H20N4O3S Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[3-[(E)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is a drug-like molecule.

MolName	2-[3-[(E)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
MolecularFormula	C20H20N4O3S
Smiles	CCN(C(/C(/C(N1)=O)=C/c(cc2C)c(C)n2-c(sc(C)c2C)c2C#N)=O)C1=O
InChI	InChI=1S/C20H20N4O3S/c1-6-23-18(26)15(17(25)22-20(23)27)8-14-7-10(2)24(12(14)4)19-16(9-21)11(3)13(5)28-19/h7-8H,6H2,1-5H3,(H,22,25,27)
InChIK	DCWQXSCBTYXNME-UHFFFAOYSA-N
TotalMolweight	396.47
Molweight	396.47
MonoisotopicMass	396.125611
CLogP	2.7883
CLogS	-7.564
H Acceptors	7
H Donors	1
TotalSurfaceArea	301.15
Relative PSA	0.31519
PolarSurfaceArea	123.44
Druglikeness	0.70803
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.46429
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	6
Amides	2
Aromatic Nitrogens	1
StereoCon

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1 - 2-[3-[(E)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile | 2 - 2-[3-[(E)-(1-ethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

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