19187883 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 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 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 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 19 20 20 20 22 22 22 23 23 24 24 25 25 26 26 27 27 28 13 16 18 17 22 17 21 16 18 39 18 21 40 9 10 14 29 11 30 31 13 32 33 12 34 35 13 15 36 37 38 16 17 20 21 41 42 23 43 44 45 46 47 24 25 26 48 27 49 28 50 28 51 52 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 9 10 14 29 3 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 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 10.1279 10.6279 9.1279 5.4978 11.6279 12.1279 12.1279 13.1279 13.1279 13.6279 2.866 2.654 2.2554 3.3335 4.1306 4.1306 3.3335 1.69 1.4631 2.31 7.4379 8.9379 10.7105 10.0202 10.0453 10.7356 6.0871 5.6904 4.9084 11.8179 11.8179 13.4379 13.4379 14.2479 -0.7977 -1.725 2.5066 1.9685 -2.5911 0.007 -0.859 -0.493 0.507 -0.993 1.007 0.507 -0.493 -0.993 0.8117 0.007 1.7623 -0.859 -1.725 -2.5911 -1.725 3.4571 -2.5911 -1.725 -3.4571 -1.725 -3.4571 -2.5911 -1.113 1.0896 0.3994 -1.4679 -1.4679 1.482 1.482 -0.4561 -1.303 -1.5299 0.5439 -0.3221 -1.513 -1.1145 -2.8031 -3.2016 3.2645 4.0464 3.6497 -1.1881 -3.994 -1.1881 -3.994 -2.5911 8 8 3 8 8 8 8 8 8 8 8 8 1 1 8 12 12 15 23 23 24 25 26 27 13 16 14 13 15 16 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 580 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100000000D0081D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998431886ED10368E96798C8E08E80000000000000008000010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-2-[[[(1-oxo-3-phenylpropyl)amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(hydrocinnamoylthiocarbamoylamino)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N2O3S2/c1-13-8-10-15-16(12-13)28-19(18(15)20(25)26-2)23-21(27)22-17(24)11-9-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H2,22,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KBYVKXMPANSXRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.12283498 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC(=O)CCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC(=O)CCC3=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 2021.05.07 416.12283498 28 1 0 1 0 0 0 0 1 -1