Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate

C₁₇H₁₉N₃O₄S — CID 135611001

About Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate

Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135611001) has the molecular formula C₁₇H₁₉N₃O₄S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate
• PubChem CID: 135611001
• Molecular Formula: C₁₇H₁₉N₃O₄S
• Molecular Weight: 361.42 g/mol
• Exact Mass: 361.11
• IUPAC Name: ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate
• SMILES: CCOC(=O)C(/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O)=C(\C)O
• InChI: InChI=1S/C17H19N3O4S/c1-5-24-16(23)13(9(2)21)19-20-15-11(8-18)10-6-17(3,4)7-12(22)14(10)25-15/h21H,5-7H2,1-4H3/b13-9-,20-19+
• InChIKey: IHUNLFMQMVIJFX-LNPOLRDASA-N
• XLogP: 4.21
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.42
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate?

The IUPAC name of Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate (CID 135611001) is ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate.

What is the SMILES notation for Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate?

The canonical SMILES for Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O)=C(\C)O.

What is the InChIKey of Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate?

The InChIKey is IHUNLFMQMVIJFX-LNPOLRDASA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-5-24-16(23)13(9(2)21)19-20-15-11(8-18)10-6-17(3,4)7-12(22)14(10)25-15/h21H,5-7H2,1-4H3/b13-9-,20-19+.

What are the key properties of Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate?

Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 361.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135611001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135611001 — identifiers, structure, computed properties (public domain)

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