2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid

C9H11BrClNO2S — CID 102845011

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H11BrClNO2S/c1-5(9(13)14)12(2)4-6-3-7(10)8(11)15-6/h3,5H,4H2,1-2H3,(H,13,14)
InChIKeyOIBRZZGOUUOIKF-UHFFFAOYSA-N
MW312.62 g/mol
LogP3.07
Rot. Bonds4

About 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid (PubChem CID 102845011) has the molecular formula C9H11BrClNO2S and a molecular weight of 312.62 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
PubChem CID102845011
Molecular FormulaC9H11BrClNO2S
Molecular Weight312.62 g/mol
Exact Mass310.94
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H11BrClNO2S/c1-5(9(13)14)12(2)4-6-3-7(10)8(11)15-6/h3,5H,4H2,1-2H3,(H,13,14)
InChIKeyOIBRZZGOUUOIKF-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic 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-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid (CID 102845011) is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is OIBRZZGOUUOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S/c1-5(9(13)14)12(2)4-6-3-7(10)8(11)15-6/h3,5H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid?
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 312.62 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 102845011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).