5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline

C16H14BrNS — CID 104757901

IUPAC5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline
SMILESCc1cc(C)c(-c2csc3c(Br)cccc23)cc1N
InChIInChI=1S/C16H14BrNS/c1-9-6-10(2)15(18)7-12(9)13-8-19-16-11(13)4-3-5-14(16)17/h3-8H,18H2,1-2H3
InChIKeyNAZQOBZRRCIBEP-UHFFFAOYSA-N
MW332.27 g/mol
LogP5.53
Rot. Bonds1

About 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline

5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline (PubChem CID 104757901) has the molecular formula C16H14BrNS and a molecular weight of 332.27 g/mol. Its IUPAC name is 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline.

Molecular Properties

Compound Name5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline
PubChem CID104757901
Molecular FormulaC16H14BrNS
Molecular Weight332.27 g/mol
Exact Mass331.00
IUPAC Name5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline
SMILESCc1cc(C)c(-c2csc3c(Br)cccc23)cc1N
InChIInChI=1S/C16H14BrNS/c1-9-6-10(2)15(18)7-12(9)13-8-19-16-11(13)4-3-5-14(16)17/h3-8H,18H2,1-2H3
InChIKeyNAZQOBZRRCIBEP-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline?
The IUPAC name of 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline (CID 104757901) is 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline.
What is the SMILES notation for 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline?
The canonical SMILES for 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline is Cc1cc(C)c(-c2csc3c(Br)cccc23)cc1N.
What is the InChIKey of 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline?
The InChIKey is NAZQOBZRRCIBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNS/c1-9-6-10(2)15(18)7-12(9)13-8-19-16-11(13)4-3-5-14(16)17/h3-8H,18H2,1-2H3.
What are the key properties of 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline?
5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline has a molecular weight of 332.27 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-1-benzothiophen-3-yl)-2,4-dimethylaniline is sourced from PubChem (CID 104757901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).