About methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (PubChem CID 1142101) has the molecular formula C28H25N3O6S
and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.
Molecular Properties
| Compound Name | methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate |
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| PubChem CID | 1142101 |
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| Molecular Formula | C28H25N3O6S |
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| Molecular Weight | 531.59 g/mol |
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| Exact Mass | 531.15 |
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| IUPAC Name | methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate |
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| SMILES | COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O |
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| InChI | InChI=1S/C28H25N3O6S/c1-34-20-8-9-22-18(13-20)12-19(26(32)29-22)15-31(14-17-7-10-24-25(11-17)37-16-36-24)28(38)30-23-6-4-3-5-21(23)27(33)35-2/h3-13H,14-16H2,1-2H3,(H,29,32)(H,30,38) |
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| InChIKey | XAPMWHUHZOIITF-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 102.12 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.59 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (CID 1142101) is methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
The InChIKey is XAPMWHUHZOIITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6S/c1-34-20-8-9-22-18(13-20)12-19(26(32)29-22)15-31(14-17-7-10-24-25(11-17)37-16-36-24)28(38)30-23-6-4-3-5-21(23)27(33)35-2/h3-13H,14-16H2,1-2H3,(H,29,32)(H,30,38).
What are the key properties of methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?
methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 531.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 1142101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).