3342391 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 16 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 16 18 19 20 21 21 22 22 23 23 23 24 25 26 26 27 27 28 28 29 29 30 31 31 18 25 12 17 20 8 11 12 14 17 44 15 20 23 9 32 33 10 34 35 12 36 37 13 38 39 14 40 41 42 43 18 19 17 19 21 24 45 22 24 46 25 26 28 47 48 49 27 29 50 30 51 31 52 30 53 54 55 56 1 1 2 2 2 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 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 47 48 49 50 51 52 53 54 55 56 11.424 2.0735 7.3679 12.358 3.4708 6.851 10.9241 3.5863 2.6773 2 4.2064 2.4904 5.1608 5.8965 10.3006 8.541 7.5866 10.5231 9.3101 11.9241 8.7728 12.5475 10.4902 9.7705 12.325 13.5381 13.0776 11.0535 14.3071 14.0753 10.6196 3.7844 4.1913 2.1798 2.9933 1.4944 1.5903 4.4914 3.7136 4.8759 5.6536 6.1815 5.4037 6.9866 9.1791 8.32 10.0464 9.9868 9.9155 13.669 12.9326 11.6718 14.8988 14.5281 10.9689 10.0014 -1.6503 -0.6524 0.6525 1.4413 -1.7584 -1.0006 0.5404 -2.7517 -3.1685 -2.4329 -1.081 -1.5613 -1.3795 -0.7022 -0.2415 -0.6217 -0.3233 -1.2164 0.0809 0.5403 -1.6372 -0.2415 1.4413 -1.9366 -1.2164 0.0808 -1.9366 2.2676 -0.6217 -1.6373 3.1685 -3.3392 -2.6161 -3.5385 -3.702 -2.074 -2.8982 -0.5304 -0.7048 -1.9301 -1.7558 -0.1515 -0.3259 -1.6056 0.6869 -2.0607 1.8742 1.0794 -2.5394 0.6868 -2.5394 2.2212 -0.4367 -2.0607 3.6808 3.2149 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 18 21 22 22 25 26 27 29 18 19 19 21 24 24 25 26 27 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-allyl-6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-prop-2-enyl-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-<I>N</I>-[3-(2-oxopyrrolidin-1-yl)propyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxidanylidene-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]-5-prop-2-enyl-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-allyl-6-keto-N-[3-(2-ketopyrrolidino)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O3S/c1-2-13-27-19-16-17(23(29)25-12-6-15-26-14-5-9-22(26)28)10-11-21(19)31-20-8-4-3-7-18(20)24(27)30/h2-4,7-8,10-11,16H,1,5-6,9,12-15H2,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NBTZIEVJQOQREY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCC3=O)SC4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCC3=O)SC4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.16166284 31 0 0 0 0 0 0 0 1 -1