About 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid
3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 5327321) has the molecular formula C25H23ClN2O8S3
and a molecular weight of 611.12 g/mol. Its IUPAC name is 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid.
Molecular Properties
| Compound Name | 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid |
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| PubChem CID | 5327321 |
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| Molecular Formula | C25H23ClN2O8S3 |
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| Molecular Weight | 611.12 g/mol |
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| Exact Mass | 610.03 |
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| IUPAC Name | 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid |
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| SMILES | O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl |
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| InChI | InChI=1S/C25H23ClN2O8S3/c26-19-7-2-1-4-16(19)13-37-14-21(29)20(11-23(30)31)28-24(32)22-9-8-17(38-22)12-27-39(35,36)18-6-3-5-15(10-18)25(33)34/h1-10,20,27H,11-14H2,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1 |
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| InChIKey | MSOSPLTZVVLJDB-FQEVSTJZSA-N |
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| XLogP | 3.65 |
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| TPSA | 166.94 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 611.12 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid (CID 5327321) is 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid is O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is MSOSPLTZVVLJDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23ClN2O8S3/c26-19-7-2-1-4-16(19)13-37-14-21(29)20(11-23(30)31)28-24(32)22-9-8-17(38-22)12-27-39(35,36)18-6-3-5-15(10-18)25(33)34/h1-10,20,27H,11-14H2,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1.
What are the key properties of 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid?
3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 611.12 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 5327321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).