67922545 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 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 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 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 30 30 30 31 31 32 32 33 33 33 34 34 19 20 29 35 64 36 65 35 36 10 14 16 11 12 13 29 30 56 11 15 37 38 39 17 40 41 18 42 43 19 21 44 45 46 20 22 18 47 48 23 25 24 49 27 50 26 51 26 29 28 52 53 28 54 55 31 57 58 32 59 60 61 34 35 62 36 63 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 10 7 11 15 37 3 1 33 35 62 34 36 63 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 3.2018 6.728 7.5321 3.202 6.6661 4.068 3.2018 2.3358 7.5998 3.2018 2.3358 3.1448 1.5267 4.0678 4.0678 2.3358 2.8358 1.8358 4.0678 2.3358 4.9617 1.4418 4.9617 5.8678 1.4418 5.8678 0.5357 0.5357 6.7319 8.4639 9.3319 10.196 5.8001 4.934 6.6661 4.068 3.7387 1.7252 2.1237 3.4548 3.7112 0.9603 1.2167 4.3778 4.6047 3.7578 3.2002 1.4713 4.9546 1.449 4.9546 1.449 6.4035 0 0 7.6022 8.8606 8.0636 9.3343 10.7341 10.1936 5.8001 4.934 8.069 2.665 0.6546 3.6788 10.217 10.717 11.717 9.217 2.6546 5.1546 2.1821 3.6546 4.1546 5.7424 5.7424 2.1546 4.1546 2.1546 6.6935 6.6935 1.1546 1.1546 2.6893 2.6893 0.62 2.1754 0.62 1.1338 2.1754 1.1338 2.6788 2.6854 2.1888 2.6921 10.217 10.717 10.717 10.217 3.3446 4.2623 3.572 5.2055 5.9946 5.9946 5.2055 3.6177 4.4646 4.6916 7.195 7.195 3.3092 3.3092 0 0 0.8217 2.4875 0.8217 1.5621 3.1619 3.1588 1.5688 2.3842 3.3121 9.597 11.337 10.527 10.407 3 8 8 8 8 8 8 8 8 8 8 8 8 1 10 14 14 16 16 19 20 21 22 23 24 25 27 33 15 19 21 20 22 23 25 24 27 26 26 28 28 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 705 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001000000003C6080000000000000B14000001E04100800000C28C1D80432C983C00208880225D25800820000250A1008889D0864C8086472E09591943108609600E8D9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-10-[2-(2,5-dihydropyrrol-1-yl)-1-methyl-ethyl]phenothiazine-2-carboxamide;but-2-enedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-N-prop-2-enyl-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-<I>N</I>-prop-2-enylphenothiazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-N-prop-2-enylphenothiazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioic acid;10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-N-prop-2-enyl-phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-10-[1-methyl-2-(3-pyrrolin-1-yl)ethyl]phenothiazine-2-carboxamide;but-2-enedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3OS.C4H4O4/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22;5-3(6)1-2-4(7)8/h3-11,15,17H,1,12-14,16H2,2H3,(H,24,27);1-2H,(H,5,6)(H,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXHKFOCWEZIOAZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.18279221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1CC=CC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1CC=CC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.C(=CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.18279221 36 1 0 1 1 0 1 0 2 -1