Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten
C80H86BN6O17S2W- — CID 157214443
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcarbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten
SMILESCOC(=O)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.COC(=O)C1Cc2ccc(O)cc2C1.COC(=O)C1Cc2ccc(Oc3ccccn3)cc2C1.Cc1nc(N(C)C(=O)C2Cc3ccc(Oc4ccccn4)cc3C2)sc1S(N)(=O)=O.O=C(O)C1Cc2ccc(Oc3ccccn3)cc2C1.[CH3-].[W]
InChIInChI=1S/C20H20N4O4S2.C17H23BO4.C16H15NO3.C15H13NO3.C11H12O3.CH3.W/c1-12-19(30(21,26)27)29-20(23-12)24(2)18(25)15-9-13-6-7-16(11-14(13)10-15)28-17-5-3-4-8-22-17;1-16(2)17(3,4)22-18(21-16)14-7-6-11-8-13(15(19)20-5)9-12(11)10-14;1-19-16(18)13-8-11-5-6-14(10-12(11)9-13)20-15-4-2-3-7-17-15;17-15(18)12-7-10-4-5-13(9-11(10)8-12)19-14-3-1-2-6-16-14;1-14-11(13)9-4-7-2-3-10(12)6-8(7)5-9;;/h3-8,11,15H,9-10H2,1-2H3,(H2,21,26,27);6-7,10,13H,8-9H2,1-5H3;2-7,10,13H,8-9H2,1H3;1-6,9,12H,7-8H2,(H,17,18);2-3,6,9,12H,4-5H2,1H3;1H3;/q;;;;;-1;
InChIKeyUJGLEVJKXBXEBT-UHFFFAOYSA-N
MW1662.38 g/mol
LogP11.70
Rot. Bonds14
About Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten
Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten (PubChem CID 157214443) has the molecular formula C80H86BN6O17S2W- and a molecular weight of 1662.38 g/mol. Its IUPAC name is carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten.
Molecular Properties
| Compound Name | Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten |
|---|---|
| PubChem CID | 157214443 |
| Molecular Formula | C80H86BN6O17S2W- |
| Molecular Weight | 1662.38 g/mol |
| Exact Mass | 1661.51 |
| IUPAC Name | carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten |
| SMILES | COC(=O)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.COC(=O)C1Cc2ccc(O)cc2C1.COC(=O)C1Cc2ccc(Oc3ccccn3)cc2C1.Cc1nc(N(C)C(=O)C2Cc3ccc(Oc4ccccn4)cc3C2)sc1S(N)(=O)=O.O=C(O)C1Cc2ccc(Oc3ccccn3)cc2C1.[CH3-].[W] |
| InChI | InChI=1S/C20H20N4O4S2.C17H23BO4.C16H15NO3.C15H13NO3.C11H12O3.CH3.W/c1-12-19(30(21,26)27)29-20(23-12)24(2)18(25)15-9-13-6-7-16(11-14(13)10-15)28-17-5-3-4-8-22-17;1-16(2)17(3,4)22-18(21-16)14-7-6-11-8-13(15(19)20-5)9-12(11)10-14;1-19-16(18)13-8-11-5-6-14(10-12(11)9-13)20-15-4-2-3-7-17-15;17-15(18)12-7-10-4-5-13(9-11(10)8-12)19-14-3-1-2-6-16-14;1-14-11(13)9-4-7-2-3-10(12)6-8(7)5-9;;/h3-8,11,15H,9-10H2,1-2H3,(H2,21,26,27);6-7,10,13H,8-9H2,1-5H3;2-7,10,13H,8-9H2,1H3;1-6,9,12H,7-8H2,(H,17,18);2-3,6,9,12H,4-5H2,1H3;1H3;/q;;;;;-1; |
| InChIKey | UJGLEVJKXBXEBT-UHFFFAOYSA-N |
| XLogP | 11.70 |
| TPSA | 314.61 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1662.38 |
| LogP ≤ 5 | 11.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten?
The IUPAC name of Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten (CID 157214443) is carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten.
What is the SMILES notation for Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten?
The canonical SMILES for Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten is COC(=O)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.COC(=O)C1Cc2ccc(O)cc2C1.COC(=O)C1Cc2ccc(Oc3ccccn3)cc2C1.Cc1nc(N(C)C(=O)C2Cc3ccc(Oc4ccccn4)cc3C2)sc1S(N)(=O)=O.O=C(O)C1Cc2ccc(Oc3ccccn3)cc2C1.[CH3-].[W].
What is the InChIKey of Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten?
The InChIKey is UJGLEVJKXBXEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2.C17H23BO4.C16H15NO3.C15H13NO3.C11H12O3.CH3.W/c1-12-19(30(21,26)27)29-20(23-12)24(2)18(25)15-9-13-6-7-16(11-14(13)10-15)28-17-5-3-4-8-22-17;1-16(2)17(3,4)22-18(21-16)14-7-6-11-8-13(15(19)20-5)9-12(11)10-14;1-19-16(18)13-8-11-5-6-14(10-12(11)9-13)20-15-4-2-3-7-17-15;17-15(18)12-7-10-4-5-13(9-11(10)8-12)19-14-3-1-2-6-16-14;1-14-11(13)9-4-7-2-3-10(12)6-8(7)5-9;;/h3-8,11,15H,9-10H2,1-2H3,(H2,21,26,27);6-7,10,13H,8-9H2,1-5H3;2-7,10,13H,8-9H2,1H3;1-6,9,12H,7-8H2,(H,17,18);2-3,6,9,12H,4-5H2,1H3;1H3;/q;;;;;-1;.
What are the key properties of Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten?
Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten has a molecular weight of 1662.38 g/mol, XLogP of 11.70, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Carbanide;methyl 5-hydroxy-2,3-dihydro-1H-indene-2-carboxylate;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxamide;methyl 5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indene-2-carboxylate;5-pyridin-2-yloxy-2,3-dihydro-1H-indene-2-carboxylic acid;tungsten is sourced from PubChem (CID 157214443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157214443 — identifiers, structure, computed properties (public domain)
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