About 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate
2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate (PubChem CID 158831741) has the molecular formula C32H41N5O7S
and a molecular weight of 639.78 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate |
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| PubChem CID | 158831741 |
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| Molecular Formula | C32H41N5O7S |
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| Molecular Weight | 639.78 g/mol |
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| Exact Mass | 639.27 |
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| IUPAC Name | 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate |
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| SMILES | [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)/C=C\C(C)=O)C(C)C)cc2C)sc(C#N)c1C |
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| InChI | InChI=1S/C32H41N5O7S/c1-23(2)37(27-8-9-28(24(3)21-27)35-36-32-31(34-6)26(5)29(22-33)45-32)11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-30(39)10-7-25(4)38/h7-10,21,23H,11-20H2,1-5H3/b10-7-,36-35+ |
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| InChIKey | BWUCIKLPLJWKHD-KUTMMFLHSA-N |
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| XLogP | 6.17 |
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| TPSA | 136.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 639.78 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?
The IUPAC name of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate (CID 158831741) is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate is [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)/C=C\C(C)=O)C(C)C)cc2C)sc(C#N)c1C.
What is the InChIKey of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?
The InChIKey is BWUCIKLPLJWKHD-KUTMMFLHSA-N. The full InChI is InChI=1S/C32H41N5O7S/c1-23(2)37(27-8-9-28(24(3)21-27)35-36-32-31(34-6)26(5)29(22-33)45-32)11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-30(39)10-7-25(4)38/h7-10,21,23H,11-20H2,1-5H3/b10-7-,36-35+.
What are the key properties of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?
2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate has a molecular weight of 639.78 g/mol, XLogP of 6.17, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate is sourced from PubChem (CID 158831741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).