40831226 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 16 16 8 8 8 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 12 17 19 8 13 18 21 18 17 19 42 19 20 43 9 10 30 11 31 32 15 16 33 12 14 13 34 35 17 18 36 37 38 39 40 41 22 44 45 24 48 49 23 46 47 25 26 50 51 52 27 53 28 54 29 55 29 56 57 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 3 10 9 30 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 48 49 50 51 52 53 54 55 56 57 6.4103 7.9939 3.732 6.0531 7.6995 7.9939 9.4939 3.732 4.5981 2.866 5.4641 5.4641 4.5981 6.4103 2 2.866 6.9939 6.721 8.4939 9.9939 6.3638 10.9939 11.4939 5.696 12.4939 10.9939 12.9939 11.4939 12.4939 3.732 4.9966 4.1996 2.866 4.1996 4.9966 1.69 1.4631 2.31 3.486 2.866 2.246 8.3039 9.8039 9.4113 10.1016 11.5765 10.8863 6.9107 6.7464 6.1574 5.2819 5.2345 12.8039 10.3739 13.6139 11.1839 12.8039 -0.7369 -1.6642 -0.4321 2.5674 2.0294 0.0679 -0.7982 0.5679 1.0679 1.0679 0.5679 -0.4321 -0.9321 0.8726 0.5679 2.0679 0.0679 1.8231 -0.7982 -1.6642 3.518 -1.6642 -2.5302 4.2622 -2.5302 -3.3962 -3.3962 -4.2622 -4.2622 1.1879 1.5428 1.5428 0.4479 -1.4071 -1.4071 1.1048 0.2579 0.0309 2.0679 2.6879 2.0679 0.6048 -0.2612 -1.8762 -2.2748 -1.4521 -1.0536 3.2259 4.0059 4.6763 4.7237 3.8482 -1.9933 -3.3962 -3.3962 -4.7992 -4.7992 8 8 5 8 8 8 8 8 8 8 8 8 1 1 8 11 11 14 23 23 25 26 27 28 12 17 10 12 14 17 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 554 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000012000000034400000000000004801C000001E04100000000D14E1D806338982C004088C0220D24800830080650819088891084CC888263AE0B5998631886ED00368E96798FCEECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5R)-5-isopropyl-2-(2-phenylethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-2-[[(2-phenylethylamino)-sulfanylidenemethyl]amino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5<I>R</I>)-2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5R)-2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (5R)-2-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-isopropyl-2-(phenethylthiocarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O3S2/c1-4-26-21(25)19-16-12-17(14(2)3)27-13-18(16)29-20(19)24-22(28)23-11-10-15-8-6-5-7-9-15/h5-9,14,17H,4,10-13H2,1-3H3,(H2,23,24,28)/t17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IDSHCXZAECMYSX-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.15413511 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=S)NCCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1C[C@@H](OC2)C(C)C)NC(=S)NCCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.15413511 29 1 1 0 0 0 0 0 1 -1