14536527 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 27 27 28 30 30 30 31 31 31 32 32 32 33 33 17 18 29 34 67 35 68 34 35 10 12 13 11 15 16 29 30 59 11 14 36 37 38 17 19 18 20 39 40 41 23 42 43 24 44 45 21 25 22 46 27 47 26 48 26 29 49 50 51 52 53 54 28 55 56 28 57 58 31 60 61 62 63 64 33 34 65 35 66 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 10 7 11 14 36 3 1 32 34 65 33 66 35 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 3.2018 6.728 2.7699 7.1001 3.636 6.234 3.2018 2.3358 7.5998 3.2018 2.3358 4.0678 2.3358 4.0678 1.4697 3.2018 4.0678 2.3358 4.9617 1.4418 4.9617 5.8678 1.4697 3.2018 1.4418 5.8678 0.5357 0.5357 6.7319 8.4639 9.3319 4.502 5.368 3.636 6.234 3.7387 1.7252 2.1237 4.3778 4.6047 3.7578 0.8591 1.2577 3.4138 3.8124 4.9546 1.449 4.9546 2.0897 1.4697 0.8497 3.8218 3.2018 2.5818 1.449 6.4035 0 0 7.6022 8.8606 8.0636 9.0239 9.87 9.6398 4.502 5.368 2.233 7.637 0.6546 3.6788 10.7977 10.2977 9.2978 11.7977 2.6546 5.1546 2.1821 3.6546 4.1546 2.1546 2.1546 4.1546 5.6546 5.6546 1.1546 1.1546 2.6893 2.6893 0.62 2.1754 6.6546 6.6546 0.62 1.1338 2.1754 1.1338 2.6788 2.6854 2.1888 10.7977 10.2977 10.2977 10.7977 3.3446 4.2623 3.572 3.6177 4.4646 4.6916 5.7623 5.072 5.072 5.7623 3.3092 3.3092 0 6.6546 7.2746 6.6546 6.6546 7.2746 6.6546 0 0.8217 2.4875 0.8217 1.5621 3.1619 3.1588 1.6507 1.8809 2.7269 11.4177 9.6778 10.4877 10.6077 3 8 8 8 8 8 8 8 8 8 8 8 8 10 12 12 13 13 17 18 19 20 21 22 25 27 14 17 19 18 20 21 25 22 27 26 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38004000000000000000000000000000000000003C6080000000000000B14000001E04100800000C28C1D80432C983C00208880225D25800820000250A1008889D0864C8086472E09591943108609600E8D9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[2-(diethylamino)-1-methyl-ethyl]-N-ethyl-phenothiazine-2-carboxamide;fumaric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioic acid;10-[1-(diethylamino)propan-2-yl]-N-ethyl-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-<I>N</I>-ethylphenothiazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-ethylphenothiazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-ethyl-phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[2-(diethylamino)-1-methyl-ethyl]-N-ethyl-phenothiazine-2-carboxamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H29N3OS.C4H4O4/c1-5-23-22(26)17-12-13-21-19(14-17)25(16(4)15-24(6-2)7-3)18-10-8-9-11-20(18)27-21;5-3(6)1-2-4(7)8/h8-14,16H,5-7,15H2,1-4H3,(H,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XHKDLLDZNAXRDN-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.21409234 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H33N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.21409234 35 1 0 1 1 1 0 0 2 -1