14536547 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 69 70 71 72 73 74 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 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 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 33 34 34 34 35 35 17 18 29 36 73 37 74 36 37 10 12 13 11 15 16 29 30 61 11 14 38 39 40 17 19 18 20 41 42 43 23 44 45 24 46 47 22 25 21 48 27 49 26 29 26 50 51 52 53 54 55 56 28 57 58 28 59 60 31 62 63 32 64 65 33 66 67 68 69 70 35 36 71 37 72 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 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 2 1 1 1 1 10 7 11 14 38 3 1 34 36 71 35 72 37 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 69 70 71 72 73 74 3.2018 6.728 3.636 7.9661 4.502 7.1001 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 5.8678 4.9617 1.4697 3.2018 1.4418 5.8678 0.5357 0.5357 6.7319 8.4639 9.3319 10.196 11.0639 5.368 6.234 4.502 7.1001 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 8.9352 9.7322 10.5927 9.7956 10.756 11.602 11.3718 5.368 6.234 3.099 8.503 0.6546 3.6788 10.7965 10.2965 9.2965 11.7965 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 2.1754 0.62 6.6546 6.6546 0.62 1.1338 2.1754 1.1338 2.6788 2.6854 2.1888 2.6921 2.1955 10.7965 10.2965 10.2965 10.7965 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 1.7123 1.7154 3.1686 3.1655 1.6573 1.8875 2.7336 11.4165 9.6765 10.4865 10.6065 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 22 25 21 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 2019.06.18 631 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 11 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 N-butyl-10-[2-(diethylamino)-1-methyl-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;N-butyl-10-[1-(diethylamino)propan-2-yl]-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioic acid;<I>N</I>-butyl-10-[1-(diethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;N-butyl-10-[1-(diethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;N-butyl-10-[1-(diethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-10-[2-(diethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H33N3OS.C4H4O4/c1-5-8-15-25-24(28)19-13-14-23-21(16-19)27(18(4)17-26(6-2)7-3)20-11-9-10-12-22(20)29-23;5-3(6)1-2-4(7)8/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GXBXDCKMXAYGFC-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.24539246 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H37N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=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 CCCCNC(=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 2021.05.07 527.24539246 37 1 0 1 1 1 0 0 2 -1