(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one

C17H15NOS — CID 691893

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESCN(C)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NOS/c1-18(2)13-9-7-12(8-10-13)11-16-17(19)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b16-11+
InChIKeySKGMGVZAQKNZAU-LFIBNONCSA-N
MW281.38 g/mol
LogP4.08
Rot. Bonds2

About (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 691893) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID691893
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESCN(C)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NOS/c1-18(2)13-9-7-12(8-10-13)11-16-17(19)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b16-11+
InChIKeySKGMGVZAQKNZAU-LFIBNONCSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one (CID 691893) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one is CN(C)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is SKGMGVZAQKNZAU-LFIBNONCSA-N. The full InChI is InChI=1S/C17H15NOS/c1-18(2)13-9-7-12(8-10-13)11-16-17(19)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b16-11+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 281.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 691893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).