About 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (PubChem CID 143326122) has the molecular formula C27H25N3O4S2
and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.
Molecular Properties
| Compound Name | 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid |
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| PubChem CID | 143326122 |
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| Molecular Formula | C27H25N3O4S2 |
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| Molecular Weight | 519.65 g/mol |
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| Exact Mass | 519.13 |
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| IUPAC Name | 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid |
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| SMILES | O=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1.OSc1cccnc1 |
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| InChI | InChI=1S/C22H20N2O3S.C5H5NOS/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18;7-8-5-2-1-3-6-4-5/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26);1-4,7H |
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| InChIKey | SEERLBJDCCYQCG-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 104.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.65 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (CID 143326122) is 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1.OSc1cccnc1.
What is the InChIKey of 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The InChIKey is SEERLBJDCCYQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S.C5H5NOS/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18;7-8-5-2-1-3-6-4-5/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26);1-4,7H.
What are the key properties of 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid has a molecular weight of 519.65 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanylpyridine;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 143326122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).