About N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide (PubChem CID 143507098) has the molecular formula C28H27ClN4O4S
and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide |
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| PubChem CID | 143507098 |
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| Molecular Formula | C28H27ClN4O4S |
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| Molecular Weight | 551.07 g/mol |
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| Exact Mass | 550.14 |
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| IUPAC Name | N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide |
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| SMILES | C=C(C(=O)N(CC)CC(=O)Nc1nc(-c2ccc(Cl)s2)cn1-c1ccccc1)c1ccc(OC)c(OC)c1 |
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| InChI | InChI=1S/C28H27ClN4O4S/c1-5-32(27(35)18(2)19-11-12-22(36-3)23(15-19)37-4)17-26(34)31-28-30-21(24-13-14-25(29)38-24)16-33(28)20-9-7-6-8-10-20/h6-16H,2,5,17H2,1,3-4H3,(H,30,31,34) |
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| InChIKey | KYRDDOJAKWGUKL-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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| TPSA | 85.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.07 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide?
The IUPAC name of N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide (CID 143507098) is N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide.
What is the SMILES notation for N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide?
The canonical SMILES for N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide is C=C(C(=O)N(CC)CC(=O)Nc1nc(-c2ccc(Cl)s2)cn1-c1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide?
The InChIKey is KYRDDOJAKWGUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-5-32(27(35)18(2)19-11-12-22(36-3)23(15-19)37-4)17-26(34)31-28-30-21(24-13-14-25(29)38-24)16-33(28)20-9-7-6-8-10-20/h6-16H,2,5,17H2,1,3-4H3,(H,30,31,34).
What are the key properties of N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide?
N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide has a molecular weight of 551.07 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide is sourced from PubChem (CID 143507098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).