4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid

C12H17BrN2O3S — CID 54984286

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H17BrN2O3S/c1-14(5-3-4-11(16)17)12(18)15(2)7-10-6-9(13)8-19-10/h6,8H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyRSWXWGXHJWIHFD-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.86
Rot. Bonds6

About 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid

4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 54984286) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid
PubChem CID54984286
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H17BrN2O3S/c1-14(5-3-4-11(16)17)12(18)15(2)7-10-6-9(13)8-19-10/h6,8H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyRSWXWGXHJWIHFD-UHFFFAOYSA-N
XLogP2.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic 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 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid (CID 54984286) is 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid?
The InChIKey is RSWXWGXHJWIHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-14(5-3-4-11(16)17)12(18)15(2)7-10-6-9(13)8-19-10/h6,8H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid?
4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 349.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 54984286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).