23850013 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 16 8 8 8 7 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 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 16 16 17 20 20 20 21 21 21 22 22 22 23 23 24 24 11 17 19 8 13 18 20 18 15 19 37 19 21 38 9 10 14 11 25 26 16 27 28 12 13 15 29 30 31 32 33 17 34 35 36 18 22 39 40 23 41 42 43 44 45 24 46 47 48 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 8 3 9 10 14 3 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 6.1783 4.8426 3.5 8.2619 8.2619 6.4889 6.1318 3.5 4.366 2.5 5.232 5.232 4.366 3 6.1783 2 6.7619 7.7619 5.8211 9.2619 5.4639 9.7619 5.7746 5.1067 3.9675 4.7646 1.9174 2.6077 4.7646 3.9675 2.4631 2.69 3.5369 2.5369 1.69 1.4631 7.0956 6.7384 9.8445 9.1542 4.917 5.0813 9.2249 10.0719 10.2988 6.3812 5.2993 4.5 -2.8833 0.2148 -1.5786 -2.9446 -1.2126 -0.3233 1.3715 -2.5786 -3.0786 -2.5786 -2.5786 -1.5786 -1.0786 -3.4446 -1.2738 -1.7126 -2.0786 -2.0786 0.421 -2.9446 2.1158 -3.8106 3.0663 3.8106 -3.5535 -3.5535 -2.7906 -3.1892 -0.6036 -0.6036 -3.1346 -3.9815 -3.7546 -1.4026 -1.1756 -2.0226 -0.1955 1.4994 -2.7325 -2.334 2.4078 1.6279 -4.1206 -4.3476 -3.5006 3.1942 4.3999 3.6828 8 8 3 8 8 8 1 1 8 11 12 15 11 17 14 12 15 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 489 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000600000000000000000000000000120000000240000000000000048018000001E04100000000C4CE1D80603C982C004088C0224D24800830080250819088895084CC888263AE0B59886118C6ED00368E96798FCFB8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-(allylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-ethyl-6-methyl-3-[[(prop-2-enylamino)-sulfanylidenemethyl]amino]-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(allylthiocarbamoylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H24N2O3S2/c1-5-8-18-16(23)19-13-11-10-22-17(4,6-2)9-12(11)24-14(13)15(20)21-7-3/h5H,1,6-10H2,2-4H3,(H2,18,19,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CEIVZIOJPBDWPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.12283498 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H24N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CC2=C(CO1)C(=C(S2)C(=O)OCC)NC(=S)NCC=C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CC2=C(CO1)C(=C(S2)C(=O)OCC)NC(=S)NCC=C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.12283498 24 1 0 1 0 0 0 0 1 -1