17585426 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 43 44 45 46 47 48 49 50 51 52 53 16 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 22 22 22 23 23 23 24 25 25 26 27 27 28 28 29 29 30 14 19 11 15 20 22 20 21 24 26 53 19 21 41 10 21 44 24 48 12 16 17 13 31 32 14 18 15 33 34 35 36 37 38 39 40 19 20 23 42 43 45 46 47 25 26 27 28 29 49 30 50 30 51 52 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 43 44 45 46 47 48 49 50 51 52 53 5.6783 3 5.3211 6.9674 7.2619 10.7619 9.2619 7.2619 8.7619 9.2619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 5.6318 4.9639 10.2619 10.7619 10.2619 11.7619 10.7619 12.2619 11.7619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.1787 6.0143 9.0719 5.4254 4.5498 4.5024 8.9519 12.0719 10.4519 12.8819 12.0719 8.9519 -0.7369 -0.4321 2.5674 2.0294 -1.6642 -0.7982 -3.3962 0.0679 -0.7982 -1.6642 0.5679 1.0679 0.5679 -0.4321 -0.9321 0.5679 1.4339 0.8726 0.0679 1.8231 -0.7982 3.518 4.2622 -1.6642 -2.5302 -3.3962 -2.5302 -4.2622 -3.3962 -4.2622 1.5428 1.5428 -1.4071 -1.4071 1.1879 0.5679 -0.0521 1.7439 1.9708 1.1239 0.6048 3.2259 4.0059 -0.2612 4.6763 4.7237 3.8482 -2.2011 -1.9933 -4.7992 -3.3962 -4.7992 -3.9332 8 8 8 8 8 8 8 8 8 8 8 1 1 13 13 18 25 25 26 27 28 29 14 19 14 18 19 26 27 28 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 661 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012000000034400000000000004801C000001E04180800000C44A1D802338F82E206088C0221D2580083008065281B1EA811064CC888263EE2B59B8671C876E41368F9E798FC3ECE80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2-hydroxybenzoyl)amino]carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[[(2-hydroxyphenyl)-oxomethyl]hydrazo]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2-hydroxybenzoyl)amino]carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2-hydroxybenzoyl)amino]carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2-hydroxyphenyl)carbonylamino]carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[(salicyloylamino)carbamoylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N3O6S/c1-4-28-18(26)15-12-9-20(2,3)29-10-14(12)30-17(15)21-19(27)23-22-16(25)11-7-5-6-8-13(11)24/h5-8,24H,4,9-10H2,1-3H3,(H,22,25)(H2,21,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XBTQURVUOQIQEF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.13075664 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NNC(=O)C3=CC=CC=C3O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NNC(=O)C3=CC=CC=C3O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 154 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.13075664 30 0 0 0 0 0 0 0 1 -1