About 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295950) has the molecular formula C28H25N3O4S2
and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid |
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| PubChem CID | 86295950 |
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| Molecular Formula | C28H25N3O4S2 |
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| Molecular Weight | 531.66 g/mol |
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| Exact Mass | 531.13 |
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| IUPAC Name | 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid |
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| SMILES | CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccsc3)cc2)c1 |
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| InChI | InChI=1S/C28H25N3O4S2/c1-2-5-21-6-3-7-24(16-21)23-12-10-22(11-13-23)18-31(37(34,35)26-14-15-36-20-26)19-25-8-4-9-27(30-25)29-17-28(32)33/h3-4,6-16,20H,17-19H2,1H3,(H,29,30)(H,32,33) |
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| InChIKey | PPAJKIFIVGNCLU-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 99.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.66 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295950) is 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccsc3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is PPAJKIFIVGNCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-2-5-21-6-3-7-24(16-21)23-12-10-22(11-13-23)18-31(37(34,35)26-14-15-36-20-26)19-25-8-4-9-27(30-25)29-17-28(32)33/h3-4,6-16,20H,17-19H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 531.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).