44825183 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 54 55 56 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 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 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 12 12 12 14 14 17 17 17 17 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 27 28 29 29 30 13 15 18 16 24 16 28 15 18 39 18 28 49 9 10 31 32 11 33 34 12 35 36 13 14 13 37 38 15 16 19 20 21 40 22 23 41 42 43 44 45 46 26 47 27 48 50 51 52 26 27 29 53 54 30 30 55 56 1 1 2 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 29 25 55 30 56 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 50 51 52 53 54 55 56 4.6783 6.2619 4.3211 5.9674 7.7619 6.2619 7.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 13.7619 6.7619 12.7619 14.2619 14.2619 12.2619 12.2619 4.6318 10.7619 11.2619 11.2619 8.2619 9.7619 9.2619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 14.3819 13.7249 14.5719 14.7988 14.7988 14.5719 13.7249 12.5719 12.5719 8.0719 5.2211 4.8244 4.0424 10.9519 10.9519 9.4519 9.5719 -0.7977 -1.725 2.5066 1.9685 -2.5911 0.007 -0.859 0.507 1.007 -0.493 0.507 -0.993 -0.493 0.8117 0.007 1.7623 -2.5911 -0.859 -2.5911 -3.4571 -1.725 -3.4571 -1.725 3.4571 -2.5911 -3.4571 -1.725 -1.725 -2.5911 -1.725 1.0896 0.3994 1.482 1.482 -0.3853 -1.0756 -1.4679 -1.4679 0.5439 -2.5911 -3.7671 -3.994 -3.1471 -2.035 -1.1881 -1.415 -3.994 -1.1881 -0.3221 3.2645 4.0464 3.6497 -3.994 -1.1881 -3.128 -1.1881 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 14 19 19 22 23 25 25 13 15 13 14 15 22 23 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300060000000000000000000000000012000000030600000000000004801C000001E04100000000D0081D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998431886ED10368E9E798C8E08EC0000000000000008000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[[(E)-3-(4-isopropylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[[(E)-1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]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 2021.10.14 methyl 2-[[(<I>E</I>)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(E)-3-p-cumenylacryloyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26N2O3S2/c1-14(2)16-11-8-15(9-12-16)10-13-19(26)24-23(29)25-21-20(22(27)28-3)17-6-4-5-7-18(17)30-21/h8-14H,4-7H2,1-3H3,(H2,24,25,26,29)/b13-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FOJFZBKGRIESIX-JLHYYAGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.13848504 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26N2O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)C=CC(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)/C=C/C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.13848504 30 0 0 0 1 1 0 0 1 -1