methyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

Formula:C22H24N2O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none methyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is a drug-like molecule.

MolName	methyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
MolecularFormula	C22H24N2O4S
Smiles	CCCCOc1ccc(/C=C(/C(Nc2c(C(OC)=O)c(C)c(C)s2)=O)\C#N)cc1
InChI	InChI=1S/C22H24N2O4S/c1-5-6-11-28-18-9-7-16(8-10-18)12-17(13-23)20(25)24-21-19(22(26)27-4)14(2)15(3)29-21/h7-10,12H,5-6,11H2,1-4H3,(H,24,25)
InChIK	DBMIGLIFNKENFI-UHFFFAOYSA-N
TotalMolweight	412.509
Molweight	412.509
MonoisotopicMass	412.145678
CLogP	4.8904
CLogS	-5.617
H Acceptors	6
H Donors	1
TotalSurfaceArea	332.66
Relative PSA	0.27494
PolarSurfaceArea	116.66
Druglikeness	-9.5455
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.62069
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	9
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	9
Symmetricatoms	2
Amides	1
StereoCon

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1 - methyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate | 2 - methyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

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