C110H145N5O40S2 — CID 172959872
1-(1-benzothiophen-3-yl)ethanone;N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide;ethane-1,2-diol;ethyl 2-aminoacetate;ethyl 4-(2-hydroxyethoxy)-3-methoxybenzoate;ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoate;ethyl 4-hydroxy-3-methoxybenzoate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanehydrazide;4-hydroxy-3-methoxybenzoic acid;methane;methanol (PubChem CID 172959872) has the molecular formula C110H145N5O40S2 and a molecular weight of 2241.50 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)ethanone;N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide;ethane-1,2-diol;ethyl 2-aminoacetate;ethyl 4-(2-hydroxyethoxy)-3-methoxybenzoate;ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoate;ethyl 4-hydroxy-3-methoxybenzoate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanehydrazide;4-hydroxy-3-methoxybenzoic acid;methane;methanol.
| Compound Name | 1-(1-benzothiophen-3-yl)ethanone;N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide;ethane-1,2-diol;ethyl 2-aminoacetate;ethyl 4-(2-hydroxyethoxy)-3-methoxybenzoate;ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoate;ethyl 4-hydroxy-3-methoxybenzoate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanehydrazide;4-hydroxy-3-methoxybenzoic acid;methane;methanol |
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| PubChem CID | 172959872 |
| Molecular Formula | C110H145N5O40S2 |
| Molecular Weight | 2241.50 g/mol |
| Exact Mass | 2239.89 |
| IUPAC Name | 1-(1-benzothiophen-3-yl)ethanone;N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide;ethane-1,2-diol;ethyl 2-aminoacetate;ethyl 4-(2-hydroxyethoxy)-3-methoxybenzoate;ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoate;ethyl 4-hydroxy-3-methoxybenzoate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanehydrazide;4-hydroxy-3-methoxybenzoic acid;methane;methanol |
| SMILES | C.C.CC(=O)c1csc2ccccc12.CCOC(=O)CCC(=O)c1ccc(OCCO)c(OC)c1.CCOC(=O)CN.CCOC(=O)c1ccc(O)c(OC)c1.CCOC(=O)c1ccc(OCCO)c(OC)c1.CO.COc1cc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)ccc1OCCO.COc1cc(C(=O)CCC(=O)NN)ccc1OCCO.COc1cc(C(=O)O)ccc1O.COc1cc(C(=O)O)ccc1OCCO.OCCO |
| InChI | InChI=1S/C23H24N2O5S.C15H20O6.C13H18N2O5.C12H16O5.C10H12O5.C10H12O4.C10H8OS.C8H8O4.C4H9NO2.C2H6O2.CH4O.2CH4/c1-15(18-14-31-22-6-4-3-5-17(18)22)24-25-23(28)10-8-19(27)16-7-9-20(30-12-11-26)21(13-16)29-2;1-3-20-15(18)7-5-12(17)11-4-6-13(21-9-8-16)14(10-11)19-2;1-19-12-8-9(2-4-11(12)20-7-6-16)10(17)3-5-13(18)15-14;1-3-16-12(14)9-4-5-10(17-7-6-13)11(8-9)15-2;1-14-9-6-7(10(12)13)2-3-8(9)15-5-4-11;1-3-14-10(12)7-4-5-8(11)9(6-7)13-2;1-7(11)9-6-12-10-5-3-2-4-8(9)10;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-7-4(6)3-5;3-1-2-4;1-2;;/h3-7,9,13-14,26H,8,10-12H2,1-2H3,(H,25,28);4,6,10,16H,3,5,7-9H2,1-2H3;2,4,8,16H,3,5-7,14H2,1H3,(H,15,18);4-5,8,13H,3,6-7H2,1-2H3;2-3,6,11H,4-5H2,1H3,(H,12,13);4-6,11H,3H2,1-2H3;2-6H,1H3;2-4,9H,1H3,(H,10,11);2-3,5H2,1H3;3-4H,1-2H2;2H,1H3;2*1H4/b24-15+;;;;;;;;;;;; |
| InChIKey | RVJWNZVZLJAMMM-KSOQKYFVSA-N |
| XLogP | 12.54 |
| TPSA | 683.74 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2241.50 |
| LogP ≤ 5 | 12.54 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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