3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chloranylthiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chloranylthiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chloro-2-thienyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chloro-2-thiophenyl)-3-mercapto-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chlorothiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 1-(5-chloro-2-thienyl)-3-mercapto-3-(piperonylamino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C20H16ClN2O3S2+ MolecularWeight: 431.93564

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=C(C(=O)C3=CC=C(S3)Cl)[N+]4=CC=CC=C4)S

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=C(C(=O)C3=CC=C(S3)Cl)[N+]4=CC=CC=C4)S

InChI

InChI=1S/C20H15ClN2O3S2/c21-17-7-6-16(28-17)19(24)18(23-8-2-1-3-9-23)20(27)22-11-13-4-5-14-15(10-13)26-12-25-14/h1-10H,11-12H2,(H-,22,24,27)/p+1