methyl (2S)-2-[(4-chlorobenzoyl)amino]-2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3,3,3-trifluoropropanoate

Formula:C21H19N3O3ClF3S Mutagenic:none Tumorigenic:none Reproductive Effective:high methyl (2S)-2-[(4-chlorobenzoyl)amino]-2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3,3,3-trifluoropropanoate is not a drug-like molecule.

MolName	methyl (2S)-2-[(4-chlorobenzoyl)amino]-2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3,3,3-trifluoropropanoate
MolecularFormula	C21H19N3O3ClF3S
Smiles	COC([C@](C(F)(F)F)(NC(c(cc1)ccc1Cl)=O)Nc(sc1c2CCCCC1)c2C#N)=O
InChI	InChI=1S/C21H19ClF3N3O3S/c1-31-19(30)20(21(23,24)25,27-17(29)12-7-9-13(22)10-8-12)28-18-15(11-26)14-5-3-2-4-6-16(14)32-18/h7-10,28H,2-6H2,1H3,(H,27,29)/t20-/m0/s1
InChIK	YPBDGGGCZISJPA-FQEVSTJZSA-N
TotalMolweight	485.913
Molweight	485.913
MonoisotopicMass	485.078773
CLogP	5.0331
CLogS	-6.855
H Acceptors	6
H Donors	2
TotalSurfaceArea	341.94
Relative PSA	0.27174
PolarSurfaceArea	119.46
Druglikeness	-14.617
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.46875
Fragments	1
Non HAtoms	32
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	9
Symmetricatoms	4
Amides	1
StereoCon	this enantiomer

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1 - methyl (2S)-2-[(4-chlorobenzoyl)amino]-2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3,3,3-trifluoropropanoate | 2 - methyl (2S)-2-[(4-chlorobenzoyl)amino]-2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3,3,3-trifluoropropanoate

Request More Details | methyl (2S)-2-[(4-chlorobenzoyl)amino]-2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3,3,3-trifluoropropanoate

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