2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile

C14H16N2O2S — CID 146170627

IUPAC2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
SMILESCCOC=C1C(=O)CC(C)(C)c2sc(N)c(C#N)c21
InChIInChI=1S/C14H16N2O2S/c1-4-18-7-9-10(17)5-14(2,3)12-11(9)8(6-15)13(16)19-12/h7H,4-5,16H2,1-3H3
InChIKeyYKSVRFHKGMGHQT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.83
Rot. Bonds2

About 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile

2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile (PubChem CID 146170627) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
PubChem CID146170627
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
SMILESCCOC=C1C(=O)CC(C)(C)c2sc(N)c(C#N)c21
InChIInChI=1S/C14H16N2O2S/c1-4-18-7-9-10(17)5-14(2,3)12-11(9)8(6-15)13(16)19-12/h7H,4-5,16H2,1-3H3
InChIKeyYKSVRFHKGMGHQT-UHFFFAOYSA-N
XLogP2.83
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170668
2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170669
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
CID 162494835
ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
CID 171935299
2-amino-5-ethyl-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 82028214
ethyl (Z)-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-3-hydroxybut-2-enoate
CID 135611001
2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
CID 168995727
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 166533727

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile (CID 146170627) is 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile is CCOC=C1C(=O)CC(C)(C)c2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The InChIKey is YKSVRFHKGMGHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-4-18-7-9-10(17)5-14(2,3)12-11(9)8(6-15)13(16)19-12/h7H,4-5,16H2,1-3H3.
What are the key properties of 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile has a molecular weight of 276.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 146170627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).