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

C15H15N5O2S — CID 135611121

IUPAC5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C15H15N5O2S/c1-7-11(13(22)19-17-7)18-20-14-9(6-16)8-4-15(2,3)5-10(21)12(8)23-14/h4-5H2,1-3H3,(H2,17,19,22)/b20-18+
InChIKeyAHANCVMKKKEVCM-CZIZESTLSA-N
MW329.39 g/mol
LogP3.52
Rot. Bonds2

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

5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 135611121) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID135611121
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C15H15N5O2S/c1-7-11(13(22)19-17-7)18-20-14-9(6-16)8-4-15(2,3)5-10(21)12(8)23-14/h4-5H2,1-3H3,(H2,17,19,22)/b20-18+
InChIKeyAHANCVMKKKEVCM-CZIZESTLSA-N
XLogP3.52
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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
2-[(3-Cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile
CID 16735182
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
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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 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) is 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is Cc1[nH][nH]c(=O)c1/N=N/c1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is AHANCVMKKKEVCM-CZIZESTLSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-7-11(13(22)19-17-7)18-20-14-9(6-16)8-4-15(2,3)5-10(21)12(8)23-14/h4-5H2,1-3H3,(H2,17,19,22)/b20-18+.
What are the key properties of 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 329.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 135611121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).