46865500 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 16 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 15 15 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 11 13 14 45 14 17 13 17 33 7 8 25 26 9 27 28 10 29 30 11 12 11 31 32 13 14 16 23 24 34 19 20 18 21 22 21 35 22 36 37 38 39 40 41 42 43 44 1 1 1 1 2 2 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 2 1 1 1 2 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 4.6783 4.3211 5.9674 6.2619 6.2619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 10.7619 9.7619 6.7619 7.7619 9.2619 9.2619 8.2619 8.2619 11.2619 11.2619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 10.4519 9.5719 9.5719 7.9519 7.9519 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 4.5137 -1.4832 1.8211 1.2831 -2.4105 -0.6784 -0.1784 0.3216 -1.1784 -0.1784 -1.6784 -1.1784 0.1263 -0.6784 1.0768 -1.5444 -1.5444 -1.5444 -1.5444 -2.4105 -0.6784 -2.4105 -0.6784 -2.4105 -0.6784 0.4042 -0.2861 0.7965 0.7965 -1.0708 -1.761 -2.1534 -2.1534 -0.1415 -2.0814 -2.9474 -0.1415 -2.9474 -0.1415 -2.7205 -2.9474 -2.1005 -0.9884 -0.1415 -0.3684 2.4105 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 12 16 16 18 18 19 20 11 13 11 12 13 19 20 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300040000000000000000000000000012000000030600000000000004801C000001E04100800000D0081D800328982C002088C0221D25800830080650819088811004CC808263AE0959184718866C401E8D9C798C8E08EC0000000000000008000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-isopropylbenzoyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[oxo-(4-propan-2-ylphenyl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-propan-2-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-propan-2-ylphenyl)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(cumoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21NO3S/c1-11(2)12-7-9-13(10-8-12)17(21)20-18-16(19(22)23)14-5-3-4-6-15(14)24-18/h7-11H,3-6H2,1-2H3,(H,20,21)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LHHUVIXFVCKNLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.12421471 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.12421471 24 0 0 0 0 0 0 0 1 -1