C109H92Cl5N29O27S11 — CID 161442566
2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;methyl 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate (PubChem CID 161442566) has the molecular formula C109H92Cl5N29O27S11 and a molecular weight of 2770.11 g/mol. Its IUPAC name is 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;methyl 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate.
| Compound Name | 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;methyl 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate |
|---|---|
| PubChem CID | 161442566 |
| Molecular Formula | C109H92Cl5N29O27S11 |
| Molecular Weight | 2770.11 g/mol |
| Exact Mass | 2765.21 |
| IUPAC Name | 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-cyano-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;methyl 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate |
| SMILES | CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C#N)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)OC)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(S(C)(=O)=O)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc([N+](=O)[O-])c2c1 |
| InChI | InChI=1S/C25H26ClN7O5S2.C22H18ClN5O6S2.C21H15ClN6O4S2.C21H18ClN5O6S3.C20H15ClN6O6S2/c1-27-15-4-6-17-18(12-15)19(23(34)28-10-11-32(2)3)14-33(24(17)35)21-8-5-16(13-29-21)30-25(36)31-40(37,38)22-9-7-20(26)39-22;1-24-12-3-5-14-15(9-12)16(21(30)34-2)11-28(20(14)29)18-7-4-13(10-25-18)26-22(31)27-36(32,33)19-8-6-17(23)35-19;1-24-13-2-4-15-16(8-13)12(9-23)11-28(20(15)29)18-6-3-14(10-25-18)26-21(30)27-34(31,32)19-7-5-17(22)33-19;1-23-12-3-5-14-15(9-12)16(35(2,30)31)11-27(20(14)28)18-7-4-13(10-24-18)25-21(29)26-36(32,33)19-8-6-17(22)34-19;1-22-11-2-4-13-14(8-11)15(27(30)31)10-26(19(13)28)17-6-3-12(9-23-17)24-20(29)25-35(32,33)18-7-5-16(21)34-18/h4-9,12-14,27H,10-11H2,1-3H3,(H,28,34)(H2,30,31,36);3-11,24H,1-2H3,(H2,26,27,31);2-8,10-11,24H,1H3,(H2,26,27,30);3-11,23H,1-2H3,(H2,25,26,29);2-10,22H,1H3,(H2,24,25,29) |
| InChIKey | VZLXHKLJZHRBCU-UHFFFAOYSA-N |
| XLogP | 16.52 |
| TPSA | 770.66 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2770.11 |
| LogP ≤ 5 | 16.52 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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