4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde

C13H11BrClNOS — CID 114064085

IUPAC4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde
SMILESCN(Cc1csc(Br)c1)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C13H11BrClNOS/c1-16(6-9-4-13(14)18-8-9)11-3-2-10(7-17)12(15)5-11/h2-5,7-8H,6H2,1H3
InChIKeyNDYAVFSZELTVQB-UHFFFAOYSA-N
MW344.66 g/mol
LogP4.61
Rot. Bonds4

About 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde

4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde (PubChem CID 114064085) has the molecular formula C13H11BrClNOS and a molecular weight of 344.66 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde
PubChem CID114064085
Molecular FormulaC13H11BrClNOS
Molecular Weight344.66 g/mol
Exact Mass342.94
IUPAC Name4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde
SMILESCN(Cc1csc(Br)c1)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C13H11BrClNOS/c1-16(6-9-4-13(14)18-8-9)11-3-2-10(7-17)12(15)5-11/h2-5,7-8H,6H2,1H3
InChIKeyNDYAVFSZELTVQB-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde 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 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde (CID 114064085) is 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde is CN(Cc1csc(Br)c1)c1ccc(C=O)c(Cl)c1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde?
The InChIKey is NDYAVFSZELTVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNOS/c1-16(6-9-4-13(14)18-8-9)11-3-2-10(7-17)12(15)5-11/h2-5,7-8H,6H2,1H3.
What are the key properties of 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde?
4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde has a molecular weight of 344.66 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde is sourced from PubChem (CID 114064085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).