53377396 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 16 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 20 20 21 21 21 22 22 22 23 23 19 24 25 15 20 18 26 50 26 18 25 48 24 25 49 10 11 18 27 12 28 29 13 30 31 14 32 33 14 34 35 36 37 16 21 22 17 38 39 19 23 20 40 41 42 43 44 45 46 47 24 26 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 5.6783 7.2619 3 8.7619 5.3211 6.9674 8.7619 7.2619 10.2619 10.7619 10.7619 11.7619 11.7619 12.2619 3 3.866 4.732 9.2619 4.732 3.866 2 2.5 5.6783 6.2619 7.7619 5.9889 9.9519 10.1793 10.8695 10.8695 10.1793 11.6542 12.3445 12.3445 11.6542 12.7368 12.7368 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 9.0719 7.5719 5.5137 -1.0501 -1.9774 -0.7454 -2.8435 2.2542 1.7161 -1.1114 -0.2454 -1.9774 -2.8435 -1.1114 -2.8435 -1.1114 -1.9774 0.2546 0.7546 0.2546 -1.9774 -0.7454 -1.2454 0.2546 1.1206 0.5593 -0.2454 -1.1114 1.5098 -2.5144 -3.0555 -3.4541 -0.5008 -0.8994 -3.4541 -3.0555 -0.8994 -0.5008 -2.376 -1.5789 1.2296 1.2296 -1.7204 -1.7204 0.8746 0.2546 -0.3654 1.4306 1.6576 0.8106 -0.5745 0.2915 2.8435 8 8 8 8 8 1 1 17 17 23 19 24 19 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800600000000000000000000000000120000000344000000000000048018000001E04100800000D44A1D802038982C006088C0201D05800830080650819008811004CC888263AE0B4998651886ED10368F96798FC1ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(cyclohexanecarbonylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[[cyclohexyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(cyclohexanecarbonylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(cyclohexanecarbonylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(cyclohexylcarbonylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(cyclohexanecarbonylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H24N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,22,23)(H2,19,20,21,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDGJOEWUFPZGEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.11774960 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H24N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3CCCCC3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3CCCCC3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.11774960 26 0 0 0 0 0 0 0 1 -1