23939659 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 1 1 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 17 17 17 19 19 19 20 20 20 21 21 21 10 15 7 11 16 42 16 18 15 18 32 8 12 13 9 22 23 10 14 11 24 25 26 27 28 29 30 31 15 16 18 19 33 34 20 35 36 21 37 38 39 40 41 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 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 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 8.7619 7.7619 9.2619 10.2619 10.7619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 9.3445 8.6542 8.6793 9.3695 10.8445 10.1542 10.2249 11.0719 11.2988 5.5137 -1.0501 -0.7454 2.2542 1.7161 -1.9774 -0.2454 0.2546 0.7546 0.2546 -0.7454 -1.2454 0.2546 1.1206 0.5593 -0.2454 1.5098 -1.1114 -1.1114 -1.9774 -1.9774 -2.8435 1.2296 1.2296 -1.7204 -1.7204 0.8746 0.2546 -0.3654 1.4306 1.6576 0.8106 0.2915 -0.8994 -0.5008 -2.1895 -2.588 -1.7654 -1.3669 -3.1535 -3.3804 -2.5335 2.8435 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 2021.05.07 413 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 5 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 5,5-dimethyl-2-(pentanoylamino)-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-oxopentylamino)-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 5,5-dimethyl-2-(pentanoylamino)-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 5,5-dimethyl-2-(pentanoylamino)-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 5,5-dimethyl-2-(pentanoylamino)-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 5,5-dimethyl-2-(valerylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H21NO4S/c1-4-5-6-11(17)16-13-12(14(18)19)9-7-15(2,3)20-8-10(9)21-13/h4-8H2,1-3H3,(H,16,17)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPXJTQKRRCSQNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.11912932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H21NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(=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 CCCCC(=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 2021.05.07 311.11912932 21 0 0 0 0 0 0 0 1 -1