Tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-[3-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
C137H175BrF3N15O15S10 — CID 158079078
Data last refreshed: (MolForge compound catalog, from PubChem)
About Tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-[3-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-[3-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 158079078) has the molecular formula C137H175BrF3N15O15S10 and a molecular weight of 2729.56 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-[3-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-[3-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
|---|---|
| PubChem CID | 158079078 |
| Molecular Formula | C137H175BrF3N15O15S10 |
| Molecular Weight | 2729.56 g/mol |
| Exact Mass | 2725.97 |
| IUPAC Name | tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-[3-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 5-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| SMILES | CC1CCc2sc(NC(=O)NCc3c(-n4cccc4)sc4c3CCN(C)C4)c(C(=O)OC(C)(C)C)c2C1.CC1CCc2sc(NC(=O)NCc3c(Br)sc4c3CCCC4)c(C(=O)OC(C)(C)C)c2C1.CC1CCc2sc(NC(=O)NCc3c(C(F)(F)F)sc4c3CCCC4)c(C(=O)OC(C)(C)C)c2C1.CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CC(C)CC3)C1.CN(C)c1cccc(-c2sc3c(c2CNC(=O)Nc2sc4c(c2C(=O)OC(C)(C)C)CCCC4)CCCC3)c1 |
| InChI | InChI=1S/C31H39N3O3S2.C29H38N4O3S2.C28H36N4O3S2.C25H31F3N2O3S2.C24H31BrN2O3S2/c1-31(2,3)37-29(35)26-22-14-7-9-16-25(22)39-28(26)33-30(36)32-18-23-21-13-6-8-15-24(21)38-27(23)19-11-10-12-20(17-19)34(4)5;1-6-32-14-11-19-21(26(38-23(19)17-32)33-12-7-8-13-33)16-30-28(35)31-25-24(27(34)36-29(3,4)5)20-15-18(2)9-10-22(20)37-25;1-17-8-9-21-19(14-17)23(26(33)35-28(2,3)4)24(36-21)30-27(34)29-15-20-18-10-13-31(5)16-22(18)37-25(20)32-11-6-7-12-32;1-13-9-10-18-15(11-13)19(22(31)33-24(2,3)4)21(35-18)30-23(32)29-12-16-14-7-5-6-8-17(14)34-20(16)25(26,27)28;1-13-9-10-18-15(11-13)19(22(28)30-24(2,3)4)21(32-18)27-23(29)26-12-16-14-7-5-6-8-17(14)31-20(16)25/h10-12,17H,6-9,13-16,18H2,1-5H3,(H2,32,33,36);7-8,12-13,18H,6,9-11,14-17H2,1-5H3,(H2,30,31,35);6-7,11-12,17H,8-10,13-16H2,1-5H3,(H2,29,30,34);13H,5-12H2,1-4H3,(H2,29,30,32);13H,5-12H2,1-4H3,(H2,26,27,29) |
| InChIKey | FMSOKEVWAMYINP-UHFFFAOYSA-N |
| XLogP | 33.91 |
| TPSA | 356.73 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 181 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2729.56 |
| LogP ≤ 5 | 33.91 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158079078 — identifiers, structure, computed properties (public domain)
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