3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid

C14H13BrFNO2S — CID 83035584

IUPAC3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(Br)c(F)c2)sc(C(=O)O)c1N
InChIInChI=1S/C14H13BrFNO2S/c1-6(2)10-11(17)13(14(18)19)20-12(10)7-3-4-8(15)9(16)5-7/h3-6H,17H2,1-2H3,(H,18,19)
InChIKeyIFIWDEHZYOGUKC-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.72
Rot. Bonds3

About 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83035584) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83035584
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(Br)c(F)c2)sc(C(=O)O)c1N
InChIInChI=1S/C14H13BrFNO2S/c1-6(2)10-11(17)13(14(18)19)20-12(10)7-3-4-8(15)9(16)5-7/h3-6H,17H2,1-2H3,(H,18,19)
InChIKeyIFIWDEHZYOGUKC-UHFFFAOYSA-N
XLogP4.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83035584) is 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid is CC(C)c1c(-c2ccc(Br)c(F)c2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is IFIWDEHZYOGUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-6(2)10-11(17)13(14(18)19)20-12(10)7-3-4-8(15)9(16)5-7/h3-6H,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 358.23 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).