About 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 19075184) has the molecular formula C20H21N7O2S3
and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid |
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| PubChem CID | 19075184 |
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| Molecular Formula | C20H21N7O2S3 |
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| Molecular Weight | 487.64 g/mol |
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| Exact Mass | 487.09 |
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| IUPAC Name | 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid |
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| SMILES | Cc1c(SCCCSc2nnnn2CC(=O)O)ccnc1CSc1nc2ccccc2[nH]1 |
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| InChI | InChI=1S/C20H21N7O2S3/c1-13-16(12-32-19-22-14-5-2-3-6-15(14)23-19)21-8-7-17(13)30-9-4-10-31-20-24-25-26-27(20)11-18(28)29/h2-3,5-8H,4,9-12H2,1H3,(H,22,23)(H,28,29) |
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| InChIKey | VDGIWBGCVNUVOR-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 122.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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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 | 487.64 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid (CID 19075184) is 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid is Cc1c(SCCCSc2nnnn2CC(=O)O)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is VDGIWBGCVNUVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S3/c1-13-16(12-32-19-22-14-5-2-3-6-15(14)23-19)21-8-7-17(13)30-9-4-10-31-20-24-25-26-27(20)11-18(28)29/h2-3,5-8H,4,9-12H2,1H3,(H,22,23)(H,28,29).
What are the key properties of 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 487.64 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 19075184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).