67927925 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 75 76 77 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 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 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 27 27 28 28 28 29 29 30 30 32 33 33 33 34 34 34 35 35 35 36 36 17 18 31 37 76 38 77 37 38 10 12 13 11 15 16 30 31 67 11 14 39 40 41 17 19 18 20 42 43 44 23 45 46 24 47 48 22 25 21 49 29 50 26 31 26 51 52 53 54 55 56 57 32 58 59 28 30 60 61 33 34 62 32 63 64 65 66 68 69 70 71 72 73 36 37 74 38 75 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 7 11 14 39 3 1 35 37 74 36 38 75 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 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 75 76 77 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 9.3319 10.196 0.5357 8.4639 6.7319 0.5357 11.0639 10.1921 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 8.9352 9.7322 10.7317 0 8.8606 8.0636 0 7.6022 10.756 11.602 11.3718 10.8121 10.1897 9.5721 5.368 6.234 3.099 8.503 0.6546 3.6788 10.796 10.296 9.296 11.796 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 2.1888 2.6921 2.1754 2.6854 2.6788 1.1338 2.1955 3.6921 10.796 10.296 10.296 10.796 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 1.7123 1.7154 3.0042 2.4875 3.1619 3.1588 0.8217 1.5621 1.6573 1.8875 2.7336 3.6945 4.3121 3.6897 11.416 9.676 10.486 10.606 3 8 8 8 8 8 8 8 8 8 8 8 8 1 10 12 12 13 13 17 18 19 20 21 22 25 29 35 14 17 19 18 20 22 25 21 29 26 26 32 32 36 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 658 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 00000371F07B38004000000000000000000000000000000000003C6080000000000000B14000001E04100800000D28C1D80432C983C00208880225D25800820000250A1008889D0864C8086472E09591943108609600E8D9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;10-[2-(diethylamino)-1-methyl-ethyl]-N-isopentyl-phenothiazine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-<I>N</I>-(3-methylbutyl)phenothiazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;10-[1-(diethylamino)propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;10-[2-(diethylamino)-1-methyl-ethyl]-N-isoamyl-phenothiazine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H35N3OS.C4H4O4/c1-6-27(7-2)17-19(5)28-21-10-8-9-11-23(21)30-24-13-12-20(16-22(24)28)25(29)26-15-14-18(3)4;5-3(6)1-2-4(7)8/h8-13,16,18-19H,6-7,14-15,17H2,1-5H3,(H,26,29);1-2H,(H,5,6)(H,7,8) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DRMMFPPTPDUALX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.26104253 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H39N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C.C(=CC(=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 2021.05.07 541.26104253 38 1 0 1 1 0 1 0 2 -1