6555474 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 16 16 8 8 8 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 19 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 13 16 18 17 19 17 21 16 18 38 18 21 41 9 10 14 28 11 29 30 12 31 32 13 33 34 13 15 35 36 37 16 17 20 39 40 42 43 44 22 23 24 25 45 26 46 27 47 27 48 49 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 9 14 10 28 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 5.5443 7.1279 5.1871 6.8335 8.6279 7.1279 8.6279 2.866 2.866 3.732 3.732 4.5981 4.5981 2 5.5443 6.1279 5.855 7.6279 5.4978 4.8299 9.1279 10.1279 10.6279 10.6279 11.6279 11.6279 12.1279 2.866 2.2554 2.654 4.1306 3.3335 3.3335 4.1306 2.31 1.4631 1.69 7.4379 6.0447 5.8803 8.9379 5.2914 4.4159 4.3685 10.3179 10.3179 11.9379 11.9379 12.7479 -1.6029 -2.5302 1.7014 1.1633 -3.3962 -0.7982 -1.6642 -0.2982 -1.2982 0.2018 -1.7982 -0.2982 -1.2982 0.2018 0.0066 -0.7982 0.9571 -1.6642 2.6519 3.3962 -2.5302 -2.5302 -1.6642 -3.3962 -1.6642 -3.3962 -2.5302 0.3219 -1.1905 -1.8808 0.6768 0.6768 -2.2731 -2.2731 0.7388 0.5118 -0.3351 -0.2612 2.3599 3.1398 -1.1272 3.8103 3.8577 2.9822 -1.1272 -3.9332 -1.1272 -3.9332 -2.5302 8 8 5 8 8 8 8 8 8 8 8 8 1 1 8 12 12 15 22 22 23 24 25 26 13 16 14 13 15 16 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100000000D00A1D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998631886EC10368E9E798C8F08E80000000000000002000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5R)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-2-[[benzamido(sulfanylidene)methyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5<I>R</I>)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5R)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5R)-5-methyl-2-(phenylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-2-(benzoylthiocarbamoylamino)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N2O3S2/c1-3-25-19(24)16-14-11-12(2)9-10-15(14)27-18(16)22-20(26)21-17(23)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H2,21,22,23,26)/t12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUXWTPZLNIMQEI-GFCCVEGCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.10718492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=S)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1C[C@@H](CC2)C)NC(=S)NC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.10718492 27 1 1 0 0 0 0 0 1 -1