19654189 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 60 16 16 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 23 23 24 24 26 26 27 27 28 29 29 29 30 30 30 20 22 13 25 29 25 10 11 13 13 22 50 8 9 12 31 10 32 33 11 34 35 36 37 38 39 14 40 41 23 24 16 20 21 17 42 43 18 44 45 19 46 47 20 48 49 22 25 26 51 27 52 28 53 28 54 55 30 56 57 58 59 60 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 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 60 4.6783 6.2619 4.3211 5.9674 7.7619 6.2619 9.7619 9.2619 9.2619 8.2619 8.2619 10.7619 6.7619 11.2619 3.732 2.866 2 2 2.866 3.732 4.6783 5.2619 12.2619 10.7619 4.9889 12.7619 11.2619 12.2619 4.6318 3.9639 10.0719 9.1542 9.8445 9.8445 9.1542 7.6793 8.3695 8.3695 7.6793 11.3445 10.6542 3.2646 2.4675 1.788 1.3894 1.3894 1.788 2.4675 3.2646 6.5719 12.5719 10.1419 13.3819 10.9519 12.5719 5.1787 5.0143 4.4254 3.5498 3.5024 -1.1699 -2.0972 2.1344 1.5963 -1.2312 -0.3651 -1.2312 -2.0972 -0.3651 -2.0972 -0.3651 -1.2312 -1.2312 -2.0972 0.1349 0.6349 0.1349 -0.8651 -1.3651 -0.8651 0.4396 -0.3651 -2.0972 -2.9632 1.3901 -2.9632 -3.8292 -3.8292 3.0849 3.8292 -0.6942 -2.7078 -2.3092 -0.1531 0.2454 -2.3092 -2.7078 0.2454 -0.1531 -1.0191 -0.6206 1.1098 1.1098 0.7175 0.0272 -0.7575 -1.4478 -1.8401 -1.8401 0.1718 -1.5602 -2.9632 -2.9632 -4.3662 -4.3662 2.7929 3.5728 4.2433 4.2907 3.4152 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 15 15 21 23 24 26 27 20 22 23 24 20 21 22 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B30006000000000000000000000000001200000003C608000000000004801C000001E04100000000D00E1D806338983C004088C0220D24800830080650819088811084CC888263AE0B5998631886EC003E8E96798C8E08E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]-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-[[[4-(phenylmethyl)-1-piperidinyl]-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 2021.10.14 ethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[4-(phenylmethyl)piperidin-1-yl]carbothioylamino]-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-[(4-benzylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H30N2O2S2/c1-2-28-23(27)21-19-10-6-7-11-20(19)30-22(21)25-24(29)26-14-12-18(13-15-26)16-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XANMLWDXLHWLLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.17487055 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H30N2O2S2 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 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCC(CC3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCC(CC3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.17487055 30 0 0 0 0 0 0 0 1 -1