1251136 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 16 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 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 19 19 20 21 21 21 22 22 23 23 24 11 16 20 24 8 12 17 19 17 18 16 18 35 9 13 14 10 25 26 11 15 12 27 28 29 30 31 32 33 34 16 17 20 21 36 37 22 38 39 40 23 41 24 42 43 1 1 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 1 1 1 2 1 1 1 1 1 2 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 5.6783 9.3497 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 5.6318 8.7619 4.9639 9.3497 10.3007 10.3007 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.1787 6.0143 5.4254 4.5498 4.5024 9.1581 10.8023 10.8023 -2.0359 -2.9062 -1.7312 1.2684 0.7303 -2.9632 -1.2312 -0.7312 -0.2312 -0.7312 -1.7312 -2.2312 -0.7312 0.1349 -0.4264 -1.2312 0.5241 -2.0972 2.2189 -2.0972 2.9632 -1.2882 -1.5972 -2.5972 0.2438 0.2438 -2.7061 -2.7061 -0.1112 -0.7312 -1.3512 0.4449 0.6718 -0.1751 -0.6942 1.9269 2.7068 3.3773 3.4247 2.5492 -0.6985 -1.2328 -2.9616 8 8 8 8 8 8 8 8 8 8 1 1 2 2 10 10 15 20 22 23 11 16 20 24 11 15 16 22 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 499 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380060000000000000000000000000012240000024000000000000004801E000001E04100000000C44A5D802B28982C004088C0221D25800830080650819488819004CC808263AE0B59986118866C401E8E9C7987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5,5-dimethyl-2-(thiophen-2-ylcarbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,5-dimethyl-2-(2-thenoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19NO4S2/c1-4-21-16(20)13-10-8-17(2,3)22-9-12(10)24-15(13)18-14(19)11-6-5-7-23-11/h5-7H,4,8-9H2,1-3H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWWBKUJXNLBWFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.07555043 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19NO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.07555043 24 0 0 0 0 0 0 0 1 -1