About butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 68950788) has the molecular formula C32H36N2O5S3
and a molecular weight of 624.85 g/mol. Its IUPAC name is butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
Molecular Properties
| Compound Name | butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate |
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| PubChem CID | 68950788 |
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| Molecular Formula | C32H36N2O5S3 |
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| Molecular Weight | 624.85 g/mol |
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| Exact Mass | 624.18 |
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| IUPAC Name | butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate |
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| SMILES | CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CNC(=O)c2sccc2Cc2ccccc2)c1 |
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| InChI | InChI=1S/C32H36N2O5S3/c1-4-5-15-39-32(36)34-42(37,38)31-28(20-27(41-31)17-22(2)3)25-13-9-12-24(19-25)21-33-30(35)29-26(14-16-40-29)18-23-10-7-6-8-11-23/h6-14,16,19-20,22H,4-5,15,17-18,21H2,1-3H3,(H,33,35)(H,34,36) |
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| InChIKey | IWYCCJGCVNDXIC-UHFFFAOYSA-N |
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| XLogP | 7.41 |
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| TPSA | 101.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.85 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 68950788) is butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CNC(=O)c2sccc2Cc2ccccc2)c1.
What is the InChIKey of butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is IWYCCJGCVNDXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5S3/c1-4-5-15-39-32(36)34-42(37,38)31-28(20-27(41-31)17-22(2)3)25-13-9-12-24(19-25)21-33-30(35)29-26(14-16-40-29)18-23-10-7-6-8-11-23/h6-14,16,19-20,22H,4-5,15,17-18,21H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 624.85 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[3-[[(3-benzylthiophene-2-carbonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 68950788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).