3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid

C15H15NO4S — CID 43358002

IUPAC3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid
SMILESCCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C15H15NO4S/c1-2-12(20-10-6-4-3-5-7-10)14(17)16-11-8-9-21-13(11)15(18)19/h3-9,12H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyPMTBFPXAPSXSOA-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.24
Rot. Bonds6

About 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid

3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid (PubChem CID 43358002) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid
PubChem CID43358002
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid
SMILESCCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C15H15NO4S/c1-2-12(20-10-6-4-3-5-7-10)14(17)16-11-8-9-21-13(11)15(18)19/h3-9,12H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyPMTBFPXAPSXSOA-UHFFFAOYSA-N
XLogP3.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-fluorophenyl)-2-phenoxybutanamide
CID 966418
(2R)-N-naphthalen-1-yl-2-phenoxybutanamide
CID 904123
(2R)-N-(2,3-dimethylphenyl)-2-phenoxybutanamide
CID 871108
N-(2-ethylsulfanylphenyl)-2-phenoxybutanamide
CID 132650621
(2R)-N-[4-methyl-2-[[(2R)-2-phenoxybutanoyl]amino]phenyl]-2-phenoxybutanamide
CID 1293024
2-[[(2S)-2-phenoxybutanoyl]amino]benzamide
CID 898266
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
CID 17342639
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
2-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 3155166
methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid (CID 43358002) is 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid is CCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid?
The InChIKey is PMTBFPXAPSXSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-2-12(20-10-6-4-3-5-7-10)14(17)16-11-8-9-21-13(11)15(18)19/h3-9,12H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid?
3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxybutanoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 43358002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).