51524138 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 39 40 41 42 16 16 8 8 8 8 8 7 7 7 6 6 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 6 -1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 15 16 16 17 17 17 18 19 20 22 22 23 23 24 25 27 27 27 28 28 28 12 14 14 17 20 27 24 28 15 18 21 11 18 29 16 21 33 26 12 13 15 14 26 19 20 22 21 30 31 19 32 23 25 34 24 35 25 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 3 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 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 39 40 41 42 5.5443 7.1279 10.1279 13.1279 3.732 2 9.1279 3.732 9.1279 6.1656 4.5981 4.5981 5.5443 6.1279 3.732 10.1279 7.6279 2.866 2.866 10.6279 8.6279 10.6279 11.6279 12.1279 11.6279 5.855 10.6279 13.6279 3.732 7.0453 7.7356 2.3291 8.8179 10.3179 11.9379 11.9379 11.1648 10.9379 10.091 13.091 13.9379 14.1648 -0.8586 -0.0538 -0.0538 -1.7859 -2.0538 0.9462 -0.0538 0.9462 -1.7859 2.6519 0.4462 -0.5538 0.7509 -0.0538 -1.0538 -1.7859 -0.9199 0.4462 -0.5538 -0.9199 -0.9199 -2.6519 -0.9199 -1.7859 -2.6519 1.7014 0.8122 -2.6519 1.5662 -1.1319 -1.5304 -0.8638 -2.3228 -3.1889 -0.3829 -3.1889 0.5022 1.3491 1.1222 -2.9619 -3.1889 -2.3419 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 11 11 12 13 15 16 16 18 20 22 23 24 12 14 11 18 12 13 15 14 19 20 22 19 23 25 24 25 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 694 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B380060000000000000000000000000012000000030400000000000004001C000001E04100000000C0C85D802B2C782C004089C06A5525000A30980252A10088815076CC90EA73AE4B59B8531AC65D415F8E94FB8600C0C00400008000010000080001000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-2-[2-(2,4-dimethoxyanilino)-2-oxo-ethyl]sulfanyl-7-oxo-4H-thieno[3,2-b]pyridin-5-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]thio]-7-oxo-4H-thieno[3,2-b]pyridin-5-olate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-oxo-4<I>H</I>-thieno[3,2-b]pyridin-5-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-oxo-4H-thieno[3,2-b]pyridin-5-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-2-[2-[(2,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-7-oxidanylidene-4H-thieno[3,2-b]pyridin-5-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyano-2-[[2-(2,4-dimethoxyanilino)-2-keto-ethyl]thio]-7-keto-4H-thieno[3,2-b]pyridin-5-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15N3O5S2/c1-25-9-3-4-11(13(5-9)26-2)20-15(24)8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IETLTHBAPNUSNT-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.03748790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14N3O5S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=O)C=C(N3)[O-])C#N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)NC(=O)CSC2=C(C3=C(S2)C(=O)C=C(N3)[O-])C#N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 177 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.03748790 28 0 0 0 0 0 0 0 1 -1