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

C14H12BrNO4S — CID 43357972

IUPAC3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H12BrNO4S/c1-8(20-10-4-2-9(15)3-5-10)13(17)16-11-6-7-21-12(11)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyCRDFUJZTFLHFHS-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.61
Rot. Bonds5

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

3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid (PubChem CID 43357972) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid
PubChem CID43357972
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H12BrNO4S/c1-8(20-10-4-2-9(15)3-5-10)13(17)16-11-6-7-21-12(11)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyCRDFUJZTFLHFHS-UHFFFAOYSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
(2S)-2-(4-bromophenoxy)-N-(2-thiophen-2-ylphenyl)propanamide
CID 51535760
4-[2-(4-bromophenoxy)propanoylamino]benzoic acid
CID 18837971
(2S)-2-(4-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 7899999
N-(4-bromophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2789595
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)propanamide
CID 18084152
(2R)-N-(4-acetamidophenyl)-2-(4-bromophenoxy)propanamide
CID 7731961
(2S)-2-(4-bromophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 7376118
2-(4-bromophenoxy)-N-(2-nitrophenyl)propanamide
CID 2953745
2-(4-bromophenoxy)-N-(3,5-dimethoxyphenyl)propanamide
CID 2953803
3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid
CID 43358002
2-(4-bromophenoxy)-N-(2,5-difluorophenyl)propanamide
CID 18084146

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid (CID 43357972) is 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid is CC(Oc1ccc(Br)cc1)C(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is CRDFUJZTFLHFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-8(20-10-4-2-9(15)3-5-10)13(17)16-11-6-7-21-12(11)14(18)19/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid?
3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 370.22 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).