3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

C12H13BrN2O3S — CID 138004030

IUPAC3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(CN(C)Cc2sccc2Br)c1C(=O)O
InChIInChI=1S/C12H13BrN2O3S/c1-7-11(12(16)17)9(14-18-7)5-15(2)6-10-8(13)3-4-19-10/h3-4H,5-6H2,1-2H3,(H,16,17)
InChIKeyQNDNAPNKUDSTOJ-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.14
Rot. Bonds5

About 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 138004030) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID138004030
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(CN(C)Cc2sccc2Br)c1C(=O)O
InChIInChI=1S/C12H13BrN2O3S/c1-7-11(12(16)17)9(14-18-7)5-15(2)6-10-8(13)3-4-19-10/h3-4H,5-6H2,1-2H3,(H,16,17)
InChIKeyQNDNAPNKUDSTOJ-UHFFFAOYSA-N
XLogP3.14
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic 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 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (CID 138004030) is 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is Cc1onc(CN(C)Cc2sccc2Br)c1C(=O)O.
What is the InChIKey of 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is QNDNAPNKUDSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-7-11(12(16)17)9(14-18-7)5-15(2)6-10-8(13)3-4-19-10/h3-4H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 345.22 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 138004030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).