817029 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 17 18 18 19 19 20 20 21 21 22 22 23 10 15 7 11 16 35 16 17 15 17 34 8 12 13 9 24 25 10 14 11 26 27 28 29 30 31 32 33 15 16 18 19 20 21 36 22 37 23 38 23 39 40 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 5.6783 3 5.3211 6.9674 7.2619 7.2619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 8.7619 9.2619 9.2619 10.2619 10.2619 10.7619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 5.5137 8.9519 8.9519 10.5719 10.5719 11.3819 -1.4832 -1.1784 1.8211 1.2831 -2.4105 -0.6784 -0.1784 0.3216 -0.1784 -1.1784 -1.6784 -0.1784 0.6876 0.1263 -0.6784 1.0768 -1.5444 -1.5444 -0.6784 -2.4105 -0.6784 -2.4105 -1.5444 0.7965 0.7965 -2.1534 -2.1534 0.4416 -0.1784 -0.7984 0.9976 1.2246 0.3776 -0.1415 2.4105 -0.1415 -2.9474 -0.1415 -2.9474 -1.5444 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 14 18 18 19 20 21 22 10 15 10 14 15 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 475 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A380040000000000000000000000000012000000034400000000000004801C000001E04100800000C44A1D802328982C006088C0221D25800830080650819088811004CC808263AE0B59986718866C401E8F9C798FC1ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17NO4S/c1-17(2)8-11-12(9-22-17)23-15(13(11)16(20)21)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JWAFAIPREHUNKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.08782920 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.08782920 23 0 0 0 0 0 0 0 1 -1