C135H100Cl7N6O26S12+ — CID 158437658
3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxy-6-methylindol-1-ium-3-one;4-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-8-methyl-1H-1-benzazepine-2,5-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-cinnolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-5-methylinden-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylindol-3-one (PubChem CID 158437658) has the molecular formula C135H100Cl7N6O26S12+ and a molecular weight of 2855.28 g/mol. Its IUPAC name is 3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxy-6-methylindol-1-ium-3-one;4-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-8-methyl-1H-1-benzazepine-2,5-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-cinnolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-5-methylinden-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylindol-3-one.
| Compound Name | 3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxy-6-methylindol-1-ium-3-one;4-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-8-methyl-1H-1-benzazepine-2,5-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-cinnolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-5-methylinden-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylindol-3-one |
|---|---|
| PubChem CID | 158437658 |
| Molecular Formula | C135H100Cl7N6O26S12+ |
| Molecular Weight | 2855.28 g/mol |
| Exact Mass | 2849.11 |
| IUPAC Name | 3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxy-6-methylindol-1-ium-3-one;4-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-8-methyl-1H-1-benzazepine-2,5-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methyl-1H-cinnolin-4-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-5-methylinden-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylindol-3-one |
| SMILES | Cc1ccc2c(=O)c(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(=O)[nH]c2c1.Cc1ccc2c(=O)c(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)n[nH]c2c1.Cc1ccc2c(c1)C=C(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.Cc1ccc2c(c1)N=C(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.Cc1ccc2c(c1)[N+](O)=C(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.O=C(Cc1ccc(-c2c[nH]c3ccccc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1 |
| InChI | InChI=1S/C24H18ClNO5S2.C23H17ClO4S2.C22H15Cl2NO4S2.C22H17ClN2O4S2.C22H17ClNO5S2.C22H16ClNO4S2/c1-14-2-7-18-20(10-14)26-22(28)12-19(24(18)29)16-5-3-15(4-6-16)11-17(27)13-33(30,31)23-9-8-21(25)32-23;1-14-2-7-19-17(10-14)12-20(23(19)26)16-5-3-15(4-6-16)11-18(25)13-30(27,28)22-9-8-21(24)29-22;23-18-10-13(9-14(26)12-31(28,29)21-8-7-20(24)30-21)5-6-15(18)17-11-25-19-4-2-1-3-16(19)22(17)27;1-13-2-7-17-18(10-13)24-25-21(22(17)27)15-5-3-14(4-6-15)11-16(26)12-31(28,29)20-9-8-19(23)30-20;1-13-2-7-17-18(10-13)24(27)21(22(17)26)15-5-3-14(4-6-15)11-16(25)12-31(28,29)20-9-8-19(23)30-20;1-13-2-7-17-18(10-13)24-21(22(17)26)15-5-3-14(4-6-15)11-16(25)12-30(27,28)20-9-8-19(23)29-20/h2-10,12H,11,13H2,1H3,(H,26,28);2-10,12H,11,13H2,1H3;1-8,10-11H,9,12H2,(H,25,27);2-10H,11-12H2,1H3,(H,24,27);2-10,27H,11-12H2,1H3;2-10H,11-12H2,1H3/q;;;;+1; |
| InChIKey | NHQFNAIGOMGQGU-UHFFFAOYSA-N |
| XLogP | 27.17 |
| TPSA | 522.61 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 186 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2855.28 |
| LogP ≤ 5 | 27.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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