45128242 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 16 8 8 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 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 19 20 20 20 21 21 22 22 12 17 9 13 18 20 18 19 23 40 23 17 19 34 10 14 15 11 24 25 12 16 13 26 27 28 29 30 31 32 33 17 18 21 35 36 37 22 38 23 39 1 1 1 1 1 1 2 2 1 1 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 21 19 38 22 23 39 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 5.6783 3 5.3211 6.9674 7.2619 9.2619 7.7619 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 9.2619 8.7619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.2211 5.8244 5.0424 9.0719 9.8819 8.9519 -0.5293 -0.2245 2.775 2.237 -1.4566 -3.1886 -2.3226 0.2755 0.7755 1.2755 0.7755 -0.2245 -0.7245 0.7755 1.6415 1.0802 0.2755 2.0307 -0.5905 3.7256 -0.5905 -1.4566 -2.3226 1.7504 1.7504 -1.1995 -1.1995 1.3955 0.7755 0.1555 1.9515 2.1784 1.3315 0.8124 3.533 4.3149 3.9182 -0.0536 -1.4566 -3.7256 8 8 8 8 8 1 1 11 11 16 12 17 12 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E0723800400000000000000000000000000120000000240000000000000048018000001E04100800000C44A1D802028982C006088C0221D25800830080650819088811004CC808263AE0B49986118866D401E8F9C7987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxo-but-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxo-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobut-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobut-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxidanylidene-but-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-[(3-carbomethoxy-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-keto-but-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H17NO6S/c1-15(2)6-8-9(7-22-15)23-13(12(8)14(20)21-3)16-10(17)4-5-11(18)19/h4-5H,6-7H2,1-3H3,(H,16,17)(H,18,19)/b5-4- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPXVLDDTERYBTI-PLNGDYQASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.07765844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H17NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)C=CC(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)/C=C\C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.07765844 23 0 0 0 1 1 0 0 1 -1