16016685 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 16 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 9 10 10 11 12 12 12 13 13 15 16 16 16 17 17 18 19 19 19 20 20 22 22 23 23 23 24 24 25 8 15 14 21 7 14 19 11 21 38 13 21 39 8 10 17 13 16 26 27 11 28 18 14 15 20 29 30 22 23 31 32 18 33 34 35 36 37 24 40 25 41 42 43 44 25 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 10.9077 11.8416 6.5534 10.4077 7.0703 5.3802 9.7842 10.0068 3.6901 8.7937 8.0247 12.0312 4.6445 11.4077 11.8087 2.9544 9.2542 8.2565 9.9739 13.0217 6.3346 12.5612 2 13.7907 13.5589 3.9751 3.1973 8.6628 4.3595 5.1373 2.6694 3.4472 9.3991 7.8036 10.5325 9.7049 9.4153 6.9347 5.2446 13.1527 12.4163 2.185 1.4083 1.815 14.3825 14.0118 -1.3828 1.7088 -1.7088 0.8079 -0.0557 -0.4346 0.0261 -0.9489 -0.8135 0.3484 -0.3542 0.026 -1.112 0.8079 -0.9489 -1.4909 -1.669 -1.3697 1.7088 0.3484 -0.7331 -1.6691 -1.1924 -0.3542 -1.3697 -0.2629 -0.4373 0.9544 -1.6626 -1.4882 -2.0415 -1.8671 -2.2719 -1.7932 1.9779 2.2675 1.4398 0.5492 0.1704 0.9544 -2.2719 -0.6007 -1.0074 -1.7842 -0.1692 -1.7932 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 11 12 12 15 17 20 22 24 8 10 17 11 18 15 20 22 18 24 25 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80433C183C00008880225525000820000250A1008889D0864C8882032E0D5D1842108689602E8C9A71888008E00040000040401000008000008080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-3-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-3-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-3-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-yl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N3O2S/c1-3-4-11-20-19(24)21-13-9-10-17-15(12-13)22(2)18(23)14-7-5-6-8-16(14)25-17/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UGYXUEPBYOKNOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13544809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13544809 25 0 0 0 0 0 0 0 1 -1