22299160 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 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 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 18 19 19 19 20 20 20 10 15 7 11 16 36 16 17 15 17 31 8 12 13 9 21 22 10 14 11 23 24 25 26 27 28 29 30 15 16 18 19 32 33 20 34 35 37 38 39 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 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 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 10.2619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 9.3445 8.6542 8.6793 9.3695 5.5137 10.2619 10.8819 10.2619 -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 -2.4105 -2.4105 0.7965 0.7965 -2.1534 -2.1534 0.4416 -0.1784 -0.7984 0.9976 1.2246 0.3776 -0.1415 -1.3324 -0.9339 -2.6225 -3.021 2.4105 -3.0305 -2.4105 -1.7905 8 8 8 8 8 1 1 9 9 14 10 15 10 14 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723800400000000000000000000000000120000000240000000000000048018000001E04100800000C44A1D802028982C006088C0201D05800830080650819008811004CC808263AE0B49986518866D401E8F947987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(butanoylamino)-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 2021.05.07 5,5-dimethyl-2-(1-oxobutylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(butanoylamino)-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 2021.05.07 2-(butanoylamino)-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 2021.05.07 2-(butanoylamino)-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 2021.05.07 2-butyramido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H19NO4S/c1-4-5-10(16)15-12-11(13(17)18)8-6-14(2,3)19-7-9(8)20-12/h4-7H2,1-3H3,(H,15,16)(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SFUUQWZQUCJNJT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.10347926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H19NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.10347926 20 0 0 0 0 0 0 0 1 -1