About 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate
2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate (PubChem CID 89425063) has the molecular formula C21H22IN3O3S2
and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate.
Molecular Properties
| Compound Name | 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate |
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| PubChem CID | 89425063 |
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| Molecular Formula | C21H22IN3O3S2 |
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| Molecular Weight | 555.46 g/mol |
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| Exact Mass | 555.01 |
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| IUPAC Name | 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate |
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| SMILES | [H]/N=C(/c1ccc(C(=O)OCCNC(=O)c2ccc(CI)s2)c(SC)c1)N1CC=CC1 |
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| InChI | InChI=1S/C21H22IN3O3S2/c1-29-18-12-14(19(23)25-9-2-3-10-25)4-6-16(18)21(27)28-11-8-24-20(26)17-7-5-15(13-22)30-17/h2-7,12,23H,8-11,13H2,1H3,(H,24,26)/b23-19- |
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| InChIKey | WLKDKOHTNHVDSC-NMWGTECJSA-N |
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| XLogP | 4.19 |
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| TPSA | 82.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.46 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
The IUPAC name of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate (CID 89425063) is 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate.
What is the SMILES notation for 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
The canonical SMILES for 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate is [H]/N=C(/c1ccc(C(=O)OCCNC(=O)c2ccc(CI)s2)c(SC)c1)N1CC=CC1.
What is the InChIKey of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
The InChIKey is WLKDKOHTNHVDSC-NMWGTECJSA-N. The full InChI is InChI=1S/C21H22IN3O3S2/c1-29-18-12-14(19(23)25-9-2-3-10-25)4-6-16(18)21(27)28-11-8-24-20(26)17-7-5-15(13-22)30-17/h2-7,12,23H,8-11,13H2,1H3,(H,24,26)/b23-19-.
What are the key properties of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate has a molecular weight of 555.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate is sourced from PubChem (CID 89425063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).