31886874 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 44 45 46 47 48 16 8 8 8 8 8 7 7 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 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 22 22 22 23 23 23 24 24 24 12 17 9 13 18 22 18 19 21 48 17 19 35 19 20 38 10 14 15 11 25 26 12 16 13 27 28 29 30 31 32 33 34 17 18 21 36 37 23 39 24 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 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 21 6 23 20 39 2 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 44 45 46 47 48 5.6783 3 5.3211 6.9674 7.2619 10.7619 7.2619 8.7619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 9.2619 10.2619 5.6318 10.7619 4.9639 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 8.6793 9.3695 9.0719 10.8819 6.1787 6.0143 11.2988 11.0719 10.2249 5.4254 4.5498 4.5024 11.3819 -1.6029 -1.2982 1.7014 1.1633 -2.5302 -3.3962 -0.7982 -1.6642 -0.2982 0.2018 -0.2982 -1.2982 -1.7982 -0.2982 0.5679 0.0066 -0.7982 0.9571 -1.6642 -2.5302 -2.5302 2.6519 -1.6642 3.3962 0.6768 0.6768 -2.2731 -2.2731 0.3219 -0.2982 -0.9182 0.8779 1.1048 0.2579 -0.2612 -2.7422 -3.1408 -1.1272 -2.5302 2.3599 3.1398 -1.9742 -1.1272 -1.3542 3.8103 3.8577 2.9822 -3.3962 8 8 8 8 8 6 1 1 11 11 16 21 12 17 12 16 17 6 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 473 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 3 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 00000371E07B3800400000000000000000000000000120000000240000000000000048018000001E04100800000C54E1D806038982C006088C0200D05800830080650819008891084CC88A363AE0B4998611886ED60378E967987C1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2S)-2-hydroxypropyl]carbamoylamino]-5,5-dimethyl-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 2-[[[[(2S)-2-hydroxypropyl]amino]-oxomethyl]amino]-5,5-dimethyl-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 2-[[(2<I>S</I>)-2-hydroxypropyl]carbamoylamino]-5,5-dimethyl-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 2-[[(2S)-2-hydroxypropyl]carbamoylamino]-5,5-dimethyl-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-[[(2S)-2-oxidanylpropyl]carbamoylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2S)-2-hydroxypropyl]carbamoylamino]-5,5-dimethyl-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/C16H24N2O5S/c1-5-22-14(20)12-10-6-16(3,4)23-8-11(10)24-13(12)18-15(21)17-7-9(2)19/h9,19H,5-8H2,1-4H3,(H2,17,18,21)/t9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSASBBNGDJPYTH-VIFPVBQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.14059304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H24N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NCC(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NC[C@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.14059304 24 1 1 0 0 0 0 0 1 -1