About 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327330) has the molecular formula C18H18N2O9S2
and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.
Molecular Properties
| Compound Name | 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid |
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| PubChem CID | 5327330 |
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| Molecular Formula | C18H18N2O9S2 |
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| Molecular Weight | 470.48 g/mol |
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| Exact Mass | 470.05 |
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| IUPAC Name | 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid |
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| SMILES | Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@H](C=O)CC(=O)O |
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| InChI | InChI=1S/C18H18N2O9S2/c1-9-4-11(30-16(9)17(25)20-10(8-21)5-15(23)24)7-19-31(28,29)12-2-3-14(22)13(6-12)18(26)27/h2-4,6,8,10,19,22H,5,7H2,1H3,(H,20,25)(H,23,24)(H,26,27)/t10-/m0/s1 |
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| InChIKey | IEEBOWICSGFLHF-JTQLQIEISA-N |
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| XLogP | 0.71 |
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| TPSA | 187.17 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.48 |
| LogP ≤ 5 | 0.71 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327330) is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is IEEBOWICSGFLHF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N2O9S2/c1-9-4-11(30-16(9)17(25)20-10(8-21)5-15(23)24)7-19-31(28,29)12-2-3-14(22)13(6-12)18(26)27/h2-4,6,8,10,19,22H,5,7H2,1H3,(H,20,25)(H,23,24)(H,26,27)/t10-/m0/s1.
What are the key properties of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 470.48 g/mol, XLogP of 0.71, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).