2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid

C14H12BrNO3S — CID 69408719

IUPAC2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(Br)cc1)Nc1sccc1C(=O)O
InChIInChI=1S/C14H12BrNO3S/c15-10-4-1-9(2-5-10)3-6-12(17)16-13-11(14(18)19)7-8-20-13/h1-2,4-5,7-8H,3,6H2,(H,16,17)(H,18,19)
InChIKeyIRQUIAHESSRICS-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.78
Rot. Bonds5

About 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid

2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 69408719) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID69408719
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(Br)cc1)Nc1sccc1C(=O)O
InChIInChI=1S/C14H12BrNO3S/c15-10-4-1-9(2-5-10)3-6-12(17)16-13-11(14(18)19)7-8-20-13/h1-2,4-5,7-8H,3,6H2,(H,16,17)(H,18,19)
InChIKeyIRQUIAHESSRICS-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid (CID 69408719) is 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1ccc(Br)cc1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is IRQUIAHESSRICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-10-4-1-9(2-5-10)3-6-12(17)16-13-11(14(18)19)7-8-20-13/h1-2,4-5,7-8H,3,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid?
2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 354.23 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 69408719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).