2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

C16H17N3O3S — CID 135610984

IUPAC2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC(=O)C(/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O)=C(\C)O
InChIInChI=1S/C16H17N3O3S/c1-8(20)13(9(2)21)18-19-15-11(7-17)10-5-16(3,4)6-12(22)14(10)23-15/h20H,5-6H2,1-4H3/b13-8-,19-18+
InChIKeyLPMHDXDKPYPEJJ-AQTRVZMQSA-N
MW331.40 g/mol
LogP4.24
Rot. Bonds3

About 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 135610984) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID135610984
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC(=O)C(/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O)=C(\C)O
InChIInChI=1S/C16H17N3O3S/c1-8(20)13(9(2)21)18-19-15-11(7-17)10-5-16(3,4)6-12(22)14(10)23-15/h20H,5-6H2,1-4H3/b13-8-,19-18+
InChIKeyLPMHDXDKPYPEJJ-AQTRVZMQSA-N
XLogP4.24
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-Amino-4,5,6,7-tetrahydro-5,5-dimethyl-7-oxobenzo[b]thiophene-3-carbonitrile
CID 4147664
2-amino-7-oxo-5-propyl-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 172329824
ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate
CID 135611001
5,5-Dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
CID 135611121

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (CID 135610984) is 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is CC(=O)C(/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O)=C(\C)O.
What is the InChIKey of 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is LPMHDXDKPYPEJJ-AQTRVZMQSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-8(20)13(9(2)21)18-19-15-11(7-17)10-5-16(3,4)6-12(22)14(10)23-15/h20H,5-6H2,1-4H3/b13-8-,19-18+.
What are the key properties of 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 331.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 135610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).