About 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide
3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide (PubChem CID 3317390) has the molecular formula C25H28BrN5O4S
and a molecular weight of 574.50 g/mol. Its IUPAC name is 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide.
Molecular Properties
| Compound Name | 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide |
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| PubChem CID | 3317390 |
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| Molecular Formula | C25H28BrN5O4S |
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| Molecular Weight | 574.50 g/mol |
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| Exact Mass | 573.10 |
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| IUPAC Name | 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide |
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| SMILES | COc1ccc(/N=C2\SC(C(=O)Nc3ccc(Br)cc3)C(N)=C2C(=O)NCCN2CCOCC2)cc1 |
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| InChI | InChI=1S/C25H28BrN5O4S/c1-34-19-8-6-18(7-9-19)30-25-20(23(32)28-10-11-31-12-14-35-15-13-31)21(27)22(36-25)24(33)29-17-4-2-16(26)3-5-17/h2-9,22H,10-15,27H2,1H3,(H,28,32)(H,29,33)/b30-25- |
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| InChIKey | PPUHNHLFHFKMTQ-JVCXMKTPSA-N |
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| XLogP | 2.90 |
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| TPSA | 118.28 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
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.50 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide?
The IUPAC name of 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide (CID 3317390) is 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide.
What is the SMILES notation for 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide?
The canonical SMILES for 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide is COc1ccc(/N=C2\SC(C(=O)Nc3ccc(Br)cc3)C(N)=C2C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide?
The InChIKey is PPUHNHLFHFKMTQ-JVCXMKTPSA-N. The full InChI is InChI=1S/C25H28BrN5O4S/c1-34-19-8-6-18(7-9-19)30-25-20(23(32)28-10-11-31-12-14-35-15-13-31)21(27)22(36-25)24(33)29-17-4-2-16(26)3-5-17/h2-9,22H,10-15,27H2,1H3,(H,28,32)(H,29,33)/b30-25-.
What are the key properties of 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide?
3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide has a molecular weight of 574.50 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide is sourced from PubChem (CID 3317390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).