69704581 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 16 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 9 12 11 14 8 14 28 11 13 29 17 43 44 45 46 47 9 11 26 10 27 15 16 13 18 19 17 20 30 21 31 24 32 22 33 23 34 25 35 25 36 23 37 38 39 40 41 42 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 8 4 11 9 26 2 1 9 1 10 8 27 2 1 17 6 24 14 32 2 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 5.0288 3.4304 2.62 2.62 5.0288 0.62 4.0732 3.62 4.0539 3.4304 4.0539 5.8106 5.8106 2.12 3.7957 2.4416 1.12 6.7046 6.7046 3.1722 1.8181 7.6106 7.6106 0.62 2.1834 3.2901 4.67 2.31 5.1668 4.4088 2.2151 1.43 6.6974 6.6974 3.3988 1.205 8.1464 8.1464 0.0831 0.31 1.1569 1.7968 0 0.93 4.6101 3.5363 4.0732 2.8492 5.6554 5.7047 3.9726 5.0961 5.7047 8.8776 3.9726 3.0717 2.2898 4.8736 3.4726 4.4726 4.8387 1.359 2.4389 4.8387 2.938 5.0073 0.5771 1.6571 3.4518 4.4935 3.9726 0.7262 3.4477 3.0023 3.4357 5.7006 1.2666 3.016 5.3756 2.318 5.6273 0 1.7495 3.1398 4.8055 4.2826 3.4357 3.6626 0.2414 5.7047 6.2416 9.1876 9.1876 8.2576 5 5 8 8 8 8 8 8 8 6 8 8 8 8 8 8 9 10 10 12 12 13 15 16 17 18 19 20 21 22 4 10 15 16 13 18 19 20 21 6 22 23 25 25 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 467 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07BB000400000000000000000000000000000000000306000000580000000014000001E04100000000C28C5D804B2C182C00008880225525000820000210A1008889D886488086032E091B1942008609600E8C8071888808E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide;ammonia IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide;ammonia IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-<I>N</I>-[(2<I>S</I>,3<I>S</I>)-4-oxo-2-phenyl-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-3-yl]propanamide;azane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide;azane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;(2S)-2-azanyl-N-[(2S,3S)-4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S,3S)-4-keto-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propionamide;ammonia InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O2S.H3N/c1-11(19)17(22)21-15-16(12-7-3-2-4-8-12)24-14-10-6-5-9-13(14)20-18(15)23;/h2-11,15-16H,19H2,1H3,(H,20,23)(H,21,22);1H3/t11-,15+,16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XJRKSOWTVDGKLS-XOYFWFMASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.14634713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)N.N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H]1[C@@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)N.N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.14634713 25 3 3 0 0 0 0 0 2 -1