60353353 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 16 8 8 7 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 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 7 9 10 18 21 6 8 10 6 7 22 23 24 25 11 26 9 14 15 12 27 28 29 13 30 31 18 32 33 16 34 17 35 17 36 37 19 20 38 21 39 40 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 7 1 5 11 26 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 4.4892 5.6673 2.487 4.4892 3.0804 3.5143 3.5143 5.271 5.271 4.7117 2.8908 3.9787 4.2012 6.165 6.165 7.071 7.071 3.4681 3.5875 2.6802 2 2.5956 2.5956 3.5143 2.9098 3.719 2.406 2.5042 3.3755 3.4074 3.6423 4.7725 4.5376 6.1578 6.1578 7.6068 7.6068 4.129 2.5604 1.3844 -3.2055 0.3111 2.1584 -0.9586 -2.082 -1.1811 -2.983 -1.582 -2.582 0.0164 -3.7648 0.6965 1.6715 -1.0474 -3.1167 -1.5612 -2.6029 2.3516 3.3445 3.7648 3.0318 -1.6955 -2.4686 -0.5611 -1.0431 -3.5682 -3.3783 -4.2496 -4.1514 0.9374 0.1757 1.4306 2.1923 -0.4274 -3.7367 -1.2492 -2.9149 3.6464 4.3732 3.1058 8 8 3 8 8 8 8 8 8 8 8 8 3 3 7 8 8 9 14 15 16 18 19 20 18 21 11 9 14 15 16 17 17 19 20 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000012000000030000000058000000001C000001E0400000000080CE5D006B2C5830004488800AD52D000820800252A1008881D0E6CC80C2632E4B59B863928E4C611E8E987BFC8208000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-furyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-furanyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2<I>H</I>-1,5-benzothiazepin-5-yl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-furyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19NO2S/c1-13-10-11-18(15-6-2-3-7-16(15)21-13)17(19)9-8-14-5-4-12-20-14/h2-7,12-13H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTJPQZVVKSDEOD-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 2021.05.07 301.11365002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(C2=CC=CC=C2S1)C(=O)CCC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(C2=CC=CC=C2S1)C(=O)CCC3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.11365002 21 1 0 1 0 0 0 0 1 -1