About methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate
methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate (PubChem CID 126497909) has the molecular formula C32H28N4O3S
and a molecular weight of 548.67 g/mol. Its IUPAC name is methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate.
Molecular Properties
| Compound Name | methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate |
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| PubChem CID | 126497909 |
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| Molecular Formula | C32H28N4O3S |
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| Molecular Weight | 548.67 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate |
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| SMILES | COc1ccc(CN2C(=O)C(/N=C(/NC(=O)c3ccccc3)SC)N=C(c3ccccc3)c3ccccc32)cc1 |
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| InChI | InChI=1S/C32H28N4O3S/c1-39-25-19-17-22(18-20-25)21-36-27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)33-29(31(36)38)34-32(40-2)35-30(37)24-13-7-4-8-14-24/h3-20,29H,21H2,1-2H3,(H,34,35,37) |
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| InChIKey | QKSWMFNTCQEUFU-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 83.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.67 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate (CID 126497909) is methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate is COc1ccc(CN2C(=O)C(/N=C(/NC(=O)c3ccccc3)SC)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
The InChIKey is QKSWMFNTCQEUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3S/c1-39-25-19-17-22(18-20-25)21-36-27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)33-29(31(36)38)34-32(40-2)35-30(37)24-13-7-4-8-14-24/h3-20,29H,21H2,1-2H3,(H,34,35,37).
What are the key properties of methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate?
methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate has a molecular weight of 548.67 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate is sourced from PubChem (CID 126497909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).