About disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate
disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate (PubChem CID 142472182) has the molecular formula C22H21N3Na2O5S
and a molecular weight of 485.47 g/mol. Its IUPAC name is disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate.
Molecular Properties
| Compound Name | disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate |
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| PubChem CID | 142472182 |
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| Molecular Formula | C22H21N3Na2O5S |
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| Molecular Weight | 485.47 g/mol |
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| Exact Mass | 485.10 |
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| IUPAC Name | disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate |
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| SMILES | Cc1ccccc1Cc1ccc(C(CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)s1.[Na+].[Na+] |
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| InChI | InChI=1S/C22H23N3O5S.2Na/c1-13-5-3-4-6-14(13)11-15-7-8-18(31-15)16(12-19(27)28)23-22(30)24-20-17(26)9-10-25(2)21(20)29;;/h3-10,16,26H,11-12H2,1-2H3,(H,27,28)(H2,23,24,30);;/q;2*+1/p-2 |
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| InChIKey | IUZLACPHVVQTQJ-UHFFFAOYSA-L |
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| XLogP | -4.57 |
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| TPSA | 126.32 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 | 33 |
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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 | 485.47 |
| LogP ≤ 5 | -4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
The IUPAC name of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate (CID 142472182) is disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate.
What is the SMILES notation for disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
The canonical SMILES for disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate is Cc1ccccc1Cc1ccc(C(CC(=O)[O-])NC(=O)Nc2c([O-])ccn(C)c2=O)s1.[Na+].[Na+].
What is the InChIKey of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
The InChIKey is IUZLACPHVVQTQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23N3O5S.2Na/c1-13-5-3-4-6-14(13)11-15-7-8-18(31-15)16(12-19(27)28)23-22(30)24-20-17(26)9-10-25(2)21(20)29;;/h3-10,16,26H,11-12H2,1-2H3,(H,27,28)(H2,23,24,30);;/q;2*+1/p-2.
What are the key properties of disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate?
disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate has a molecular weight of 485.47 g/mol, XLogP of -4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 142472182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).