43327994 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 16 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 16 17 18 18 19 19 20 20 20 21 12 14 15 31 15 17 21 16 14 16 30 8 9 22 23 10 24 25 11 26 27 12 13 12 28 29 14 15 17 18 19 20 21 32 33 34 35 36 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 1 2 1 1 2 1 1 2 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 4.6783 4.3211 5.9674 8.3497 6.2619 6.2619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 7.7619 8.3497 9.3007 8.0406 9.3007 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 4.5137 9.8023 8.6303 7.8491 7.451 9.8023 -1.4832 1.8211 1.2831 -2.3535 -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 -0.7354 -1.0444 0.2156 -2.0444 0.4042 -0.2861 0.7965 0.7965 -1.0708 -1.761 -2.1534 -2.1534 -0.1415 2.4105 -0.68 0.4072 0.8053 0.024 -2.4089 8 8 8 8 8 8 8 8 8 8 1 1 4 4 10 10 13 17 18 19 12 14 17 21 12 13 14 18 19 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 430 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072380040000000000000000000000000012240000030000000000000004801E000001E04100800000C04A1D802328D82C006488C02A9D2D802830880652819088811C64CC80E263AE4B5BF8759A8E6C411F8F9C798DFE28E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(3-methyl-2-furanyl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-methylfuran-2-yl)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-methyl-2-furoyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H15NO4S/c1-8-6-7-20-12(8)13(17)16-14-11(15(18)19)9-4-2-3-5-10(9)21-14/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IRFDDZPMGFUTOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.07217913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H15NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(OC=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 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.07217913 21 0 0 0 0 0 0 0 1 -1