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

C18H16ClN3OS — CID 146170669

IUPAC2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(=O)C(=CNc2ccc(Cl)cc2)c2c1sc(N)c2C#N
InChIInChI=1S/C18H16ClN3OS/c1-18(2)7-14(23)13(9-22-11-5-3-10(19)4-6-11)15-12(8-20)17(21)24-16(15)18/h3-6,9,22H,7,21H2,1-2H3
InChIKeyBMQZELBMMCFWHL-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.56
Rot. Bonds2

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

2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile (PubChem CID 146170669) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
PubChem CID146170669
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
SMILESCC1(C)CC(=O)C(=CNc2ccc(Cl)cc2)c2c1sc(N)c2C#N
InChIInChI=1S/C18H16ClN3OS/c1-18(2)7-14(23)13(9-22-11-5-3-10(19)4-6-11)15-12(8-20)17(21)24-16(15)18/h3-6,9,22H,7,21H2,1-2H3
InChIKeyBMQZELBMMCFWHL-UHFFFAOYSA-N
XLogP4.56
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.56
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-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170668
2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170627
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)carbamoyl]-4-cyanothiophene-2-carboxamide
CID 44543198
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
(Z)-2-chloro-3-(4-chloroanilino)prop-2-enenitrile
CID 102248601
5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541007
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 70988037
N-[4-(4-chlorophenyl)-3,5-dicyanothiophen-2-yl]acetamide
CID 54771397
1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 159694004

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile (CID 146170669) is 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile is CC1(C)CC(=O)C(=CNc2ccc(Cl)cc2)c2c1sc(N)c2C#N.
What is the InChIKey of 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
The InChIKey is BMQZELBMMCFWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-18(2)7-14(23)13(9-22-11-5-3-10(19)4-6-11)15-12(8-20)17(21)24-16(15)18/h3-6,9,22H,7,21H2,1-2H3.
What are the key properties of 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile?
2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile has a molecular weight of 357.87 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 146170669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).