2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile

C19H19N3OS — CID 146170668

IUPAC2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(NC=C2C(=O)CC(C)(C)c3sc(N)c(C#N)c32)cc1
InChIInChI=1S/C19H19N3OS/c1-11-4-6-12(7-5-11)22-10-14-15(23)8-19(2,3)17-16(14)13(9-20)18(21)24-17/h4-7,10,22H,8,21H2,1-3H3
InChIKeyTWZRUFVIDKZYJW-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.21
Rot. Bonds2

About 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile

2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile (PubChem CID 146170668) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile
PubChem CID146170668
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(NC=C2C(=O)CC(C)(C)c3sc(N)c(C#N)c32)cc1
InChIInChI=1S/C19H19N3OS/c1-11-4-6-12(7-5-11)22-10-14-15(23)8-19(2,3)17-16(14)13(9-20)18(21)24-17/h4-7,10,22H,8,21H2,1-3H3
InChIKeyTWZRUFVIDKZYJW-UHFFFAOYSA-N
XLogP4.21
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170669
2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170627
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 70988037
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
2-amino-5-ethyl-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 82028214
(2Z)-3-hydroxy-5,5-dimethyl-2-[(4-methylanilino)methylidene]cyclohexan-1-one
CID 129144463
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
2-amino-4-(2,4-dimethylphenyl)-5-methylthiophene-3-carbonitrile
CID 82028197
1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 12840844
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
2-amino-6-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 82098256

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile (CID 146170668) is 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile is Cc1ccc(NC=C2C(=O)CC(C)(C)c3sc(N)c(C#N)c32)cc1.
What is the InChIKey of 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The InChIKey is TWZRUFVIDKZYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-11-4-6-12(7-5-11)22-10-14-15(23)8-19(2,3)17-16(14)13(9-20)18(21)24-17/h4-7,10,22H,8,21H2,1-3H3.
What are the key properties of 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile?
2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile has a molecular weight of 337.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 146170668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).