16745685 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 16 8 8 8 8 7 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 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 17 17 19 19 19 20 21 22 22 23 23 24 21 24 13 20 16 18 20 7 8 14 9 15 10 25 26 10 27 28 29 30 12 14 16 15 17 16 18 19 31 32 18 33 34 35 36 21 22 23 37 24 38 39 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 13 2 16 18 19 3 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 2.9561 5.0374 6.955 5.1733 5.0441 9.5695 9.5695 10.5157 10.5157 11.0993 7.8374 7.8374 6.0374 8.7034 8.7034 6.9435 6.9435 6.0374 5.5407 4.5408 3.5408 2.9499 2 2.0038 11.0531 10.2646 10.2646 11.0531 11.5602 11.5602 8.7034 8.7034 6.9506 6.0789 5.2328 5.0026 3.1392 1.497 1.5037 1.5967 -0.0864 1.4236 -1.6352 1.6457 -0.111 -1.111 0.1937 -1.4158 -0.611 -0.111 -1.111 -0.0902 0.389 -1.611 0.4236 -1.6457 -1.1318 0.7777 0.7816 0.7854 -0.0213 0.2914 1.2914 0.5029 0.7606 -1.9827 -1.725 -1.0258 -0.1963 1.009 -2.231 -2.2656 1.0857 1.3159 0.4698 -0.6117 -0.0711 1.6577 8 8 3 8 8 8 1 1 13 21 22 23 21 24 19 22 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 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 0 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 00000371C07A3800400000000000000000000000000162400000204000000000000040818000001E04000000000C4CC5D004B209830004088C02A4D64802030080240A104888194808C8082632A8B51C86110024C001A8A9C78888000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7-methyl-6,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) thiophene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-thiophenecarboxylic acid (7-methyl-6,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7-methyl-6,8-dioxo-2,3-dihydro-1<I>H</I>-pyrrolo[1,2-b]isoquinolin-7-yl) thiophene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7-methyl-6,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) thiophene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-methyl-6,8-bis(oxidanylidene)-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl] thiophene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 thiophene-2-carboxylic acid (6,8-diketo-7-methyl-2,3-dihydro-1H-pyrrol[1,2-b]isoquinolin-7-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15NO4S/c1-18(23-17(22)14-5-3-7-24-14)15(20)9-11-8-12-4-2-6-19(12)10-13(11)16(18)21/h3,5,7-10H,2,4,6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MBHJDYMOILDUEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.07217913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(=O)C=C2C=C3CCCN3C=C2C1=O)OC(=O)C4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(=O)C=C2C=C3CCCN3C=C2C1=O)OC(=O)C4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.07217913 24 1 0 1 0 0 0 0 1 -1