855567 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 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 10 11 11 12 13 14 14 14 16 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 15 19 11 17 13 17 20 21 21 9 15 9 10 12 10 14 15 16 24 12 13 25 16 18 26 27 28 29 30 31 32 33 21 35 36 22 23 34 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 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 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 4.5884 9.9308 9.9308 3.732 2.8602 6.3586 7.2525 5.4525 7.2525 6.3586 8.9846 8.1186 8.9846 4.5884 5.4525 8.1186 10.5144 4.5923 4.5923 2.868 3.7282 2.8718 2 6.3658 8.1186 4.3741 3.9783 8.1186 10.9753 10.9753 3.9723 4.5947 5.2123 3.4061 5.2024 4.8066 3.4918 2.8742 2.2518 1.6921 1.4619 2.3079 -0.4792 -2.3081 -0.6986 2.0241 0.5275 -0.4687 -2.0033 -2.0241 -1.0033 -2.538 -2.0033 -2.5033 -1.0033 -2.5275 -0.9825 -0.5033 -1.5033 -3.5275 0.5208 2.5275 1.0241 3.5275 2.0308 -3.158 -3.1233 -1.9457 -2.6375 0.1167 -1.9181 -1.0886 -3.5299 -4.1475 -3.5251 2.8354 0.4108 1.1026 3.5251 4.1475 3.5299 2.569 1.7229 1.4927 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 7 8 8 9 11 11 13 9 15 9 10 12 10 15 16 12 13 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 419 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000001200000003C4000000000000048B1F000001E04000000000C1CA5DE03B2CFF2081408A80324F24C0082D820612A3000983036EC981D26E2E4B19BA6302A66C019EEE807B0D0F30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isopropyl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19NO4S/c1-4-11-5-12-6-14-15(21-9-20-14)7-13(12)18-17(11)23-8-16(19)22-10(2)3/h5-7,10H,4,8-9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOYFBQRTUYKEQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.10347926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.10347926 23 0 0 0 0 0 0 0 1 -1