About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 160507278) has the molecular formula C27H28ClN5O5S
and a molecular weight of 570.07 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide |
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| PubChem CID | 160507278 |
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| Molecular Formula | C27H28ClN5O5S |
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| Molecular Weight | 570.07 g/mol |
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| Exact Mass | 569.15 |
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| IUPAC Name | (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide |
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| SMILES | CC(=O)c1ccc(CC(=O)[C@H](CC2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1 |
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| InChI | InChI=1S/C27H28ClN5O5S/c1-18(34)21-4-2-19(3-5-21)15-26(35)24(14-20-10-12-39(37,38)13-11-20)30-27(36)9-6-22-16-23(28)7-8-25(22)33-17-29-31-32-33/h2-9,16-17,20,24H,10-15H2,1H3,(H,30,36)/b9-6+/t24-/m0/s1 |
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| InChIKey | ZSNPXDKKPSAQDO-OKHPUOTASA-N |
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| XLogP | 3.04 |
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| TPSA | 140.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.07 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 160507278) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](CC2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is ZSNPXDKKPSAQDO-OKHPUOTASA-N. The full InChI is InChI=1S/C27H28ClN5O5S/c1-18(34)21-4-2-19(3-5-21)15-26(35)24(14-20-10-12-39(37,38)13-11-20)30-27(36)9-6-22-16-23(28)7-8-25(22)33-17-29-31-32-33/h2-9,16-17,20,24H,10-15H2,1H3,(H,30,36)/b9-6+/t24-/m0/s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 570.07 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160507278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).