About 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 70960194) has the molecular formula C25H26ClN3O3S4
and a molecular weight of 580.22 g/mol. Its IUPAC name is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 70960194 |
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| Molecular Formula | C25H26ClN3O3S4 |
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| Molecular Weight | 580.22 g/mol |
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| Exact Mass | 579.05 |
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| IUPAC Name | 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide |
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| SMILES | CNC1CCC(N(Cc2cc(-c3ccc(S(N)(=O)=O)s3)cs2)C(=O)c2sc3ccccc3c2Cl)CC1 |
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| InChI | InChI=1S/C25H26ClN3O3S4/c1-28-16-6-8-17(9-7-16)29(25(30)24-23(26)19-4-2-3-5-21(19)35-24)13-18-12-15(14-33-18)20-10-11-22(34-20)36(27,31)32/h2-5,10-12,14,16-17,28H,6-9,13H2,1H3,(H2,27,31,32) |
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| InChIKey | DNZHMIVVBQDMCP-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 92.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.22 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 70960194) is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(S(N)(=O)=O)s3)cs2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DNZHMIVVBQDMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S4/c1-28-16-6-8-17(9-7-16)29(25(30)24-23(26)19-4-2-3-5-21(19)35-24)13-18-12-15(14-33-18)20-10-11-22(34-20)36(27,31)32/h2-5,10-12,14,16-17,28H,6-9,13H2,1H3,(H2,27,31,32).
What are the key properties of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 580.22 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[4-(5-sulfamoylthiophen-2-yl)thiophen-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70960194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).