2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

C14H14N6O2S — CID 135610985

IUPAC2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(=O)c2sc(/N=N/c3c(N)[nH][nH]c3=O)c(C#N)c2C1
InChIInChI=1S/C14H14N6O2S/c1-14(2)3-6-7(5-15)13(23-10(6)8(21)4-14)20-17-9-11(16)18-19-12(9)22/h3-4H2,1-2H3,(H4,16,18,19,22)/b20-17+
InChIKeyLQQXSLAFNDPYCE-LVZFUZTISA-N
MW330.37 g/mol
LogP2.79
Rot. Bonds2

About 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 135610985) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID135610985
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(=O)c2sc(/N=N/c3c(N)[nH][nH]c3=O)c(C#N)c2C1
InChIInChI=1S/C14H14N6O2S/c1-14(2)3-6-7(5-15)13(23-10(6)8(21)4-14)20-17-9-11(16)18-19-12(9)22/h3-4H2,1-2H3,(H4,16,18,19,22)/b20-17+
InChIKeyLQQXSLAFNDPYCE-LVZFUZTISA-N
XLogP2.79
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171346197
2-[(3-Amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 171349300
2-[(3-Amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171354288
2-[(3-Methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 171355734
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-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (CID 135610985) is 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is CC1(C)CC(=O)c2sc(/N=N/c3c(N)[nH][nH]c3=O)c(C#N)c2C1.
What is the InChIKey of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is LQQXSLAFNDPYCE-LVZFUZTISA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-14(2)3-6-7(5-15)13(23-10(6)8(21)4-14)20-17-9-11(16)18-19-12(9)22/h3-4H2,1-2H3,(H4,16,18,19,22)/b20-17+.
What are the key properties of 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 330.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 135610985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).