C169H151BrCl2F7I2N9O30S7 — CID 159510076
2-amino-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]ethanol;2-bromo-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;3-methoxy-4-propoxybenzoic acid;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-4-(3-methoxy-4-propoxyphenyl)-4-oxobutyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-(3-methoxy-4-propoxyphenyl)-4-oxobutanoyl]pyridine-4-carboxylate (PubChem CID 159510076) has the molecular formula C169H151BrCl2F7I2N9O30S7 and a molecular weight of 3550.17 g/mol. Its IUPAC name is 2-amino-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]ethanol;2-bromo-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;3-methoxy-4-propoxybenzoic acid;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-4-(3-methoxy-4-propoxyphenyl)-4-oxobutyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-(3-methoxy-4-propoxyphenyl)-4-oxobutanoyl]pyridine-4-carboxylate.
| Compound Name | 2-amino-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]ethanol;2-bromo-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;3-methoxy-4-propoxybenzoic acid;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-4-(3-methoxy-4-propoxyphenyl)-4-oxobutyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-(3-methoxy-4-propoxyphenyl)-4-oxobutanoyl]pyridine-4-carboxylate |
|---|---|
| PubChem CID | 159510076 |
| Molecular Formula | C169H151BrCl2F7I2N9O30S7 |
| Molecular Weight | 3550.17 g/mol |
| Exact Mass | 3545.51 |
| IUPAC Name | 2-amino-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;2-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]ethanol;2-bromo-1-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]ethanol;4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;3-methoxy-4-propoxybenzoic acid;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-4-(3-methoxy-4-propoxyphenyl)-4-oxobutyl]pyridine-4-carboxylate;methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[4-(3-methoxy-4-propoxyphenyl)-4-oxobutanoyl]pyridine-4-carboxylate |
| SMILES | CCCOc1ccc(C(=O)CCC(=O)c2cc(C(=O)OC)cc(-c3csc4c(F)cccc34)n2)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2cc(C(=O)OC)cc(-c3csc4c(F)cccc34)n2)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2cc(I)cc(-c3csc4c(F)cccc34)n2)cc1OC.CCCOc1ccc(C(=O)O)cc1OC.COC(=O)c1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.NCC(O)c1cc(Cl)cc(-c2csc3c(F)cccc23)n1.NCC(O)c1cc(I)cc(-c2csc3c(F)cccc23)n1.OC(CBr)c1cc(Cl)cc(-c2csc3c(F)cccc23)n1 |
| InChI | InChI=1S/C29H28FNO6S.C29H26FNO6S.C28H24FNO7S.C27H25FINO4S.C15H10BrClFNOS.C15H12ClFN2OS.C15H12FIN2OS.C11H14O4/c2*1-4-12-37-26-11-8-17(15-27(26)35-2)24(32)9-10-25(33)23-14-18(29(34)36-3)13-22(31-23)20-16-38-28-19(20)6-5-7-21(28)30;1-35-26-14-16(6-9-25(26)37-11-10-31)23(32)7-8-24(33)22-13-17(28(34)36-2)12-21(30-22)19-15-38-27-18(19)4-3-5-20(27)29;1-3-11-34-25-10-7-16(12-26(25)33-2)23(31)8-9-24(32)22-14-17(29)13-21(30-22)19-15-35-27-18(19)5-4-6-20(27)28;16-6-14(20)13-5-8(17)4-12(19-13)10-7-21-15-9(10)2-1-3-11(15)18;16-8-4-12(19-13(5-8)14(20)6-18)10-7-21-15-9(10)2-1-3-11(15)17;16-11-3-1-2-9-10(7-21-15(9)11)12-4-8(17)5-13(19-12)14(20)6-18;1-3-6-15-9-5-4-8(11(12)13)7-10(9)14-2/h5-8,11,13-16,25,33H,4,9-10,12H2,1-3H3;5-8,11,13-16H,4,9-10,12H2,1-3H3;3-6,9,12-15,31H,7-8,10-11H2,1-2H3;4-7,10,12-15,24,32H,3,8-9,11H2,1-2H3;1-5,7,14,20H,6H2;2*1-5,7,14,20H,6,18H2;4-5,7H,3,6H2,1-2H3,(H,12,13) |
| InChIKey | MAMGGBRNCRRPAD-UHFFFAOYSA-N |
| XLogP | 40.04 |
| TPSA | 574.57 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 57 |
| Heavy Atoms | 227 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3550.17 |
| LogP ≤ 5 | 40.04 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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