1472216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 20 20 21 22 22 24 24 24 15 18 4 9 15 23 24 19 16 19 32 21 23 10 25 26 11 12 13 27 14 28 17 29 17 30 18 20 21 31 19 22 33 34 23 35 36 37 38 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 3 4 9 15 -1 3 1 15 1 3 18 2 19 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 4.5981 2.866 5.4641 5.4641 2.866 4.5981 2.866 3.732 6.3301 7.1962 8.0622 7.1962 8.9282 8.0622 4.5981 2.866 8.9282 3.732 3.732 2 3.732 2 2.866 2 6.7287 5.9316 8.0622 6.6592 9.4651 8.0622 9.4651 2.3291 1.4631 4.269 1.4631 1.69 1.4631 2.31 3.75 2.75 2.25 1.25 -3.25 0.75 0.75 -1.75 2.75 2.25 2.75 1.25 2.25 0.75 2.75 -0.25 1.25 2.25 1.25 -0.75 -0.75 -1.75 -2.25 -3.75 3.225 3.225 3.37 0.94 2.56 0.13 0.94 1.06 -0.44 -0.44 -2.06 -3.2131 -4.06 -4.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 10 10 11 12 13 14 16 16 20 22 9 21 23 11 12 13 14 17 17 20 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30004600000000000000000000000000000000003C400000000000000001C000001E06100000000C0AC5DA06BEC492C8140AA80235775440C2882031323008D8203E7CD84C66E2E4B19BD4302864D411C8E807B090000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-benzylsulfinyl-2,3-dichloro-N-(6-methoxy-3-pyridyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-(phenylmethyl)sulfinyl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-3-benzylsulfinyl-2,3-dichloro-<I>N</I>-(6-methoxypyridin-3-yl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-benzylsulfinyl-2,3-dichloro-N-(6-methoxypyridin-3-yl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3-(phenylmethyl)sulfinyl-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-benzylsulfinyl-2,3-dichloro-N-(6-methoxy-3-pyridyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14Cl2N2O3S/c1-23-13-8-7-12(9-19-13)20-16(21)14(17)15(18)24(22)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b15-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNTUIWIKFGPDFS-CCEZHUSRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.0102189 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14Cl2N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=NC=C(C=C1)NC(=O)C(=C(S(=O)CC2=CC=CC=C2)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=NC=C(C=C1)NC(=O)/C(=C(\S(=O)CC2=CC=CC=C2)/Cl)/Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.0102189 24 1 0 1 1 1 0 0 1 -1