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

IUPACethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O)=C(\C)O
InChIInChI=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+
InChIKeyIHUNLFMQMVIJFX-LNPOLRDASA-N
MW361.42 g/mol
LogP4.21
Rot. Bonds4

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 Nameethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135611001
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Nameethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O)=C(\C)O
InChIInChI=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+
InChIKeyIHUNLFMQMVIJFX-LNPOLRDASA-N
XLogP4.21
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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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).