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

C17H14BrNOS — CID 1089826

IUPAC(2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESCN(C)c1ccc(/C=C2\Sc3ccccc3C2=O)cc1Br
InChIInChI=1S/C17H14BrNOS/c1-19(2)14-8-7-11(9-13(14)18)10-16-17(20)12-5-3-4-6-15(12)21-16/h3-10H,1-2H3/b16-10-
InChIKeyHXDAARREVCPLEA-YBEGLDIGSA-N
MW360.28 g/mol
LogP4.84
Rot. Bonds2

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

(2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 1089826) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID1089826
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name(2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESCN(C)c1ccc(/C=C2\Sc3ccccc3C2=O)cc1Br
InChIInChI=1S/C17H14BrNOS/c1-19(2)14-8-7-11(9-13(14)18)10-16-17(20)12-5-3-4-6-15(12)21-16/h3-10H,1-2H3/b16-10-
InChIKeyHXDAARREVCPLEA-YBEGLDIGSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.84
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 (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one (CID 1089826) is (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one is CN(C)c1ccc(/C=C2\Sc3ccccc3C2=O)cc1Br.
What is the InChIKey of (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is HXDAARREVCPLEA-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H14BrNOS/c1-19(2)14-8-7-11(9-13(14)18)10-16-17(20)12-5-3-4-6-15(12)21-16/h3-10H,1-2H3/b16-10-.
What are the key properties of (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 360.28 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 1089826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).