About N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126389503) has the molecular formula C26H18Cl2N4O3S
and a molecular weight of 537.43 g/mol. Its IUPAC name is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
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| PubChem CID | 126389503 |
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| Molecular Formula | C26H18Cl2N4O3S |
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| Molecular Weight | 537.43 g/mol |
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| Exact Mass | 536.05 |
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| IUPAC Name | N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
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| SMILES | Cc1c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2n1Cc1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C26H18Cl2N4O3S/c1-15-21(13-29-30-26(33)25-11-17-10-19(32(34)35)8-9-24(17)36-25)20-4-2-3-5-23(20)31(15)14-16-6-7-18(27)12-22(16)28/h2-13H,14H2,1H3,(H,30,33)/b29-13- |
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| InChIKey | GVAZTMLQDDZZNU-DBFSUHOCSA-N |
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| XLogP | 7.19 |
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| TPSA | 89.53 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.43 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126389503) is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is GVAZTMLQDDZZNU-DBFSUHOCSA-N. The full InChI is InChI=1S/C26H18Cl2N4O3S/c1-15-21(13-29-30-26(33)25-11-17-10-19(32(34)35)8-9-24(17)36-25)20-4-2-3-5-23(20)31(15)14-16-6-7-18(27)12-22(16)28/h2-13H,14H2,1H3,(H,30,33)/b29-13-.
What are the key properties of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 537.43 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126389503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).