2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

C11H12N2OS — CID 4147664

IUPAC2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(=O)c2sc(N)c(C#N)c2C1
InChIInChI=1S/C11H12N2OS/c1-11(2)3-6-7(5-12)10(13)15-9(6)8(14)4-11/h3-4,13H2,1-2H3
InChIKeyQTBDQOIFFZVUEW-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.36
Rot. Bonds

About 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 4147664) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID4147664
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(=O)c2sc(N)c(C#N)c2C1
InChIInChI=1S/C11H12N2OS/c1-11(2)3-6-7(5-12)10(13)15-9(6)8(14)4-11/h3-4,13H2,1-2H3
InChIKeyQTBDQOIFFZVUEW-UHFFFAOYSA-N
XLogP2.36
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)ethan-1-one
CID 12394684
5-Acetyl-2-amino-4-methylthiophene-3-carbonitrile
CID 675983
2-Amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 13667340
1-(2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 65355034
1-(2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 65355035
2-Amino-5-[2-(4-fluoro-3-methylphenyl)acetyl]-4-methylthiophene-3-carbonitrile
CID 161646249
2-amino-7-oxo-5-phenyl-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 13667341
5-Acetyl-2-amino-4-phenylthiophene-3-carbonitrile
CID 14222609
1-(2-Amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 129975102
2-Amino-4-(ethoxymethylene)-7,7-dimethyl-5-oxo-4,5,6,7-tetrahydrobenzo-[b]-thiophene-3-carbonitrile
CID 146170627
2-Amino-5-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 4421007
1-(2-Amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one
CID 16639541

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (CID 4147664) is 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is CC1(C)CC(=O)c2sc(N)c(C#N)c2C1.
What is the InChIKey of 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is QTBDQOIFFZVUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-11(2)3-6-7(5-12)10(13)15-9(6)8(14)4-11/h3-4,13H2,1-2H3.
What are the key properties of 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 4147664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).