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(4S,8Z)-2-amino-6-benzyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydropyrano[3,2-c]pyridin-6-ium-3-carbonitrile

Formula:C25H22N3OS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (4S,8Z)-2-amino-6-benzyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydropyrano[3,2-c]pyridin-6-ium-3-carbonitrile is a drug-like molecule.
MolName(4S,8Z)-2-amino-6-benzyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydropyrano[3,2-c]pyridin-6-ium-3-carbonitrile
MolecularFormulaC25H22N3OS2
SmilesNC(OC(/C(/C[NH+](Cc1ccccc1)C1)=C\c2cccs2)=C1[C@@H]1c2cccs2)=C1C#N
InChIInChI=1S/C25H21N3OS2/c26-13-20-23(22-9-5-11-31-22)21-16-28(14-17-6-2-1-3-7-17)15-18(24(21)29-25(20)27)12-19-8-4-10-30-19/h1-12,23H,14-16,27H2/p+1/t23-/m0/s1
InChIKPDLZOMBDWSRKFQ-QHCPKHFHSA-O
TotalMolweight444.602
Molweight444.602
MonoisotopicMass444.120427
CLogP2.8098
CLogS-6.637
H Acceptors4
H Donors2
TotalSurfaceArea346.56
Relative PSA0.2803
PolarSurfaceArea119.96
Druglikeness-2.7679
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionspolar activated DB
Shape Index0.3871
Fragments1
Non HAtoms31
NonCHAtoms6
Electronegative Atoms6
StereoCenters2
Rotatable Bond4
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms6
Symmetricatoms2
Amines1
AlkylAmines1
BasicNitrogens2
StereoConunknown chirality

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