2872306 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 17 16 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 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 2 2 3 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 25 25 25 26 26 26 27 27 28 30 30 30 31 31 31 59 4 15 16 14 29 30 29 12 13 14 10 17 18 22 29 53 11 32 33 14 34 35 15 19 16 20 21 23 25 36 37 26 38 39 22 40 27 41 24 42 24 28 43 44 45 46 47 48 49 50 28 51 52 31 54 55 56 57 58 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 4 15 16 -1 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 5.2655 4.001 4.8671 4.001 9.2632 8.403 4.001 2.269 7.5312 3.135 3.135 4.8671 3.135 4.001 4.8671 3.135 2.269 1.403 5.761 2.2411 5.761 6.6671 2.2411 6.6671 1.403 0.5369 1.335 1.335 8.3991 10.1311 10.9952 3.7456 3.3471 2.5244 2.923 2.8796 2.481 1.0044 1.8015 5.7538 2.2482 5.7538 2.2482 7.2028 1.713 0.866 1.093 0.8469 0 0.2269 0.7993 0.7993 7.5288 9.7344 10.5315 11.3073 11.531 10.6832 6.2655 0 3.5325 7.0325 2.5325 5.5634 4.06 5.5325 8.5325 5.5567 8.0325 7.0325 5.0325 5.0325 6.5325 4.0325 4.0325 9.5325 8.0325 5.5672 5.5672 3.4979 5.0533 3.4979 4.0117 10.0325 8.5325 5.0533 4.0117 5.06 5.0667 5.57 7.9249 8.6151 7.1402 6.4499 9.4249 10.1151 7.5576 7.5576 6.1871 6.1871 2.8779 2.8779 3.6996 10.5695 10.3425 9.4956 9.0695 8.8425 7.9956 5.3654 3.6996 6.1767 4.5902 4.5933 5.0343 5.8821 6.1058 0 3 8 8 8 8 8 8 8 8 8 8 8 8 2 12 12 13 13 15 16 19 20 21 22 23 27 16 15 19 16 20 21 23 22 27 24 24 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 628 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004400000000000000000000000000000000003C6080000000000000B1D000001E04100000000808E1D60632C9B3CC140AAC0125725C40C3A0A0210A3048983D3864990820EAE0D1D18C2408609400E8C8071000000000040000040001000008000008000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl N-[10-[3-(diethylamino)propanoyl]-5-oxo-phenothiazin-2-yl]carbamate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[10-[3-(diethylamino)-1-oxopropyl]-5-oxo-2-phenothiazinyl]carbamic acid ethyl ester;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl <I>N</I>-[10-[3-(diethylamino)propanoyl]-5-oxophenothiazin-2-yl]carbamate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl N-[10-[3-(diethylamino)propanoyl]-5-oxophenothiazin-2-yl]carbamate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl N-[10-[3-(diethylamino)propanoyl]-5-oxidanylidene-phenothiazin-2-yl]carbamate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[10-[3-(diethylamino)propanoyl]-5-keto-phenothiazin-2-yl]carbamic acid ethyl ester;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H27N3O4S.ClH/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)30(28)20-12-11-16(15-18(20)25)23-22(27)29-6-3;/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FUVPJPVUTNZEIF-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.1489053 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H28ClN3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCC(=O)N1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)NC(=O)OCC.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCC(=O)N1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)NC(=O)OCC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.1489053 31 1 0 1 0 0 0 0 2 -1