About 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 72680041) has the molecular formula C24H21FN2O3S
and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
Molecular Properties
| Compound Name | 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide |
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| PubChem CID | 72680041 |
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| Molecular Formula | C24H21FN2O3S |
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| Molecular Weight | 436.51 g/mol |
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| Exact Mass | 436.13 |
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| IUPAC Name | 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide |
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| SMILES | Cc1ccc(C=C(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)s1 |
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| InChI | InChI=1S/C24H21FN2O3S/c1-15-2-9-21(31-15)13-22(17-5-7-20(25)8-6-17)24(29)27-11-10-16-3-4-18(23(28)26-30)12-19(16)14-27/h2-9,12-13,30H,10-11,14H2,1H3,(H,26,28) |
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| InChIKey | KXWLYUAJAJGJAP-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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| TPSA | 69.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 436.51 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 72680041) is 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is Cc1ccc(C=C(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is KXWLYUAJAJGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-15-2-9-21(31-15)13-22(17-5-7-20(25)8-6-17)24(29)27-11-10-16-3-4-18(23(28)26-30)12-19(16)14-27/h2-9,12-13,30H,10-11,14H2,1H3,(H,26,28).
What are the key properties of 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 72680041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).