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C25H17N5O5S | Cheminformatics
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(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

Molecular Formula : C25H17N5O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is a drug-like molecule.

MolName : (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

MolecularFormula : C25H17N5O5S

Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1cn(-c2ccccc2)nc1-c1cccs1

InChI : InChI=1S/C25H17N5O5S/c26-14-16(25(31)27-19-12-21-22(35-9-8-34-21)13-20(19)30(32)33)11-17-15-29(18-5-2-1-3-6-18)28-24(17)23-7-4-10-36-23/h1-7,10-13,15H,8-9H2,(H,27,31)

InChIK : LPMLAAXFBOAGLM-UHFFFAOYSA-N

TotalMolweight : 499.506

Molweight : 499.506

MonoisotopicMass : 499.09504

CLogP : 2.988

CLogS : -5.846

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 369.76

Relative PSA : 0.3426

PolarSurfaceArea : 163.23

Druglikeness : -10.285

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.47222

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 5

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
2 - (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
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