67922538 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 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 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 31 32 32 32 33 33 33 34 34 19 20 29 35 66 36 67 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 24 25 23 49 27 50 26 29 26 51 28 52 53 28 54 55 31 57 58 32 59 60 61 62 63 34 35 64 36 65 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 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 7 11 15 37 3 1 33 35 64 34 36 65 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 3.2018 6.728 3.2008 7.5309 4.0668 6.6649 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 5.8678 4.9617 1.4418 5.8678 0.5357 0.5357 6.7319 8.4639 9.3319 10.196 4.9328 5.7989 4.0668 6.6649 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 8.9352 9.7322 10.508 10.7317 9.8839 4.9328 5.7989 2.6639 8.0678 0.6546 3.6788 10.717 10.217 9.217 11.717 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 2.1754 0.62 0.62 1.1338 2.1754 1.1338 2.6788 2.6854 2.1888 2.6921 10.717 10.217 10.217 10.717 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 1.7123 1.7154 2.1564 3.0042 3.2279 11.337 9.597 10.407 10.527 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 24 25 23 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 2021.05.07 679 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 but-2-enedioic acid;10-[2-(2,5-dihydropyrrol-1-yl)-1-methyl-ethyl]-N-propyl-phenothiazine-2-carboxamide 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-propyl-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>-propylphenothiazine-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-propylphenothiazine-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-propyl-phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioic acid;10-[1-methyl-2-(3-pyrrolin-1-yl)ethyl]-N-propyl-phenothiazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3OS.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/h4-11,15,17H,3,12-14,16H2,1-2H3,(H,24,27);1-2H,(H,5,6)(H,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZVGMUNWTMZPSA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.19844227 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H31N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CC=CC4.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CC=CC4.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 2021.05.07 509.19844227 36 1 0 1 1 0 1 0 2 -1