2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid

C16H16BrNO2S — CID 69488107

IUPAC2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid
SMILESCN(CC=C(c1ccc(Br)cc1)c1cccs1)CC(=O)O
InChIInChI=1S/C16H16BrNO2S/c1-18(11-16(19)20)9-8-14(15-3-2-10-21-15)12-4-6-13(17)7-5-12/h2-8,10H,9,11H2,1H3,(H,19,20)
InChIKeyWCFVCJIDEVPAPU-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.96
Rot. Bonds6

About 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid

2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid (PubChem CID 69488107) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid
PubChem CID69488107
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid
SMILESCN(CC=C(c1ccc(Br)cc1)c1cccs1)CC(=O)O
InChIInChI=1S/C16H16BrNO2S/c1-18(11-16(19)20)9-8-14(15-3-2-10-21-15)12-4-6-13(17)7-5-12/h2-8,10H,9,11H2,1H3,(H,19,20)
InChIKeyWCFVCJIDEVPAPU-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid 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 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid (CID 69488107) is 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid is CN(CC=C(c1ccc(Br)cc1)c1cccs1)CC(=O)O.
What is the InChIKey of 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid?
The InChIKey is WCFVCJIDEVPAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-18(11-16(19)20)9-8-14(15-3-2-10-21-15)12-4-6-13(17)7-5-12/h2-8,10H,9,11H2,1H3,(H,19,20).
What are the key properties of 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid?
2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid has a molecular weight of 366.28 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid is sourced from PubChem (CID 69488107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).