41242457 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 57 58 59 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 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 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 13 13 13 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 26 27 27 27 28 28 29 29 30 31 14 16 18 17 20 17 19 23 24 16 18 40 18 24 46 10 11 32 33 12 34 35 13 36 37 14 15 14 38 39 16 17 21 22 41 27 42 43 26 44 45 47 48 49 28 29 25 30 31 50 51 52 53 54 55 30 56 31 57 58 59 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 19 5 22 21 41 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 57 58 59 4.6783 6.2619 4.3211 5.9674 12.2619 7.7619 6.2619 7.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 12.7619 4.6318 13.7619 12.2619 11.2619 8.2619 9.2619 14.2619 3.9639 10.7619 10.7619 9.7619 9.7619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 13.0719 5.1787 5.0143 14.3445 13.6542 8.0719 11.7249 11.9519 12.7988 13.7249 14.5719 14.7988 4.4254 3.5498 3.5024 11.0719 11.0719 9.4519 9.4519 -1.1699 -2.0972 2.1344 1.5963 -2.0972 -2.9632 -0.3651 -1.2312 0.1349 0.6349 -0.8651 0.1349 -1.3651 -0.8651 0.4396 -0.3651 1.3901 -1.2312 -2.9632 3.0849 -2.9632 -3.8292 -2.0972 -2.0972 -2.0972 -3.8292 3.8292 -1.2312 -2.9632 -1.2312 -2.9632 0.7175 0.0272 1.1098 1.1098 -0.7575 -1.4478 -1.8401 -1.8401 0.1718 -2.4263 2.7929 3.5728 -2.7512 -2.3526 -0.6942 -3.5192 -4.3662 -4.1392 -4.1392 -4.3662 -3.5192 4.2433 4.2907 3.4152 -0.6942 -3.5002 -0.6942 -3.5002 8 8 8 8 8 6 8 8 8 8 8 8 1 1 12 12 15 19 23 23 25 25 28 29 14 16 14 15 16 5 28 29 30 31 30 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 639 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012000000030600000000000004801C000001E04100000000C14A1D802338F82C004088C0221D25800830880652819088811064CC88C263AE4B59B8639A8EEC11368E9E798DCE2CEA0000000000000004000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[4-[(1S)-1-methylpropoxy]benzoyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[[[4-[(2S)-butan-2-yl]oxyphenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-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 2-[[4-[(2<I>S</I>)-butan-2-yl]oxybenzoyl]carbamothioylamino]-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 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-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 2-[[4-[(2S)-butan-2-yl]oxyphenyl]carbonylcarbamothioylamino]-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-[[4-[(1S)-1-methylpropoxy]benzoyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N2O4S2/c1-4-14(3)29-16-12-10-15(11-13-16)20(26)24-23(30)25-21-19(22(27)28-5-2)17-8-6-7-9-18(17)31-21/h10-14H,4-9H2,1-3H3,(H2,24,25,26,30)/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGRQQSKZFWLMLH-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.14904973 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)OC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)OC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.14904973 31 1 1 0 0 0 0 0 1 -1