3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid

C11H14BrNO3S — CID 115427108

IUPAC3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1Br
InChIInChI=1S/C11H14BrNO3S/c1-6-4-7(17-8(6)12)9(14)13-5-11(2,3)10(15)16/h4H,5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXXJQJCLRVGCGKH-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.66
Rot. Bonds4

About 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 115427108) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID115427108
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1Br
InChIInChI=1S/C11H14BrNO3S/c1-6-4-7(17-8(6)12)9(14)13-5-11(2,3)10(15)16/h4H,5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyXXJQJCLRVGCGKH-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(3-chloro-2,2-dimethylpropyl)-4-methylthiophene-2-carboxamide
CID 115364639
5-bromo-4-methyl-N-(2-methyl-2-phenylpropyl)thiophene-2-carboxamide
CID 79986288
5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide
CID 103825053
4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79996886
3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367795
5-bromo-N-(2-bromopropyl)-4-methylthiophene-2-carboxamide
CID 114308613
2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 81369148
5-bromo-N-(2-chloropropyl)-4-methylthiophene-2-carboxamide
CID 114296326
5-bromo-N-(2,2-dimethoxyethyl)-4-methylthiophene-2-carboxamide
CID 79989675
5-bromo-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115491639
2-[2-[[(5-bromo-4-methylthiophene-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81313381
N-(5-amino-5-oxopentyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 103896394

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 115427108) is 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid is Cc1cc(C(=O)NCC(C)(C)C(=O)O)sc1Br.
What is the InChIKey of 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is XXJQJCLRVGCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-6-4-7(17-8(6)12)9(14)13-5-11(2,3)10(15)16/h4H,5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).