2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid

C15H16O3S — CID 174370342

IUPAC2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid
SMILESCOc1ccsc1CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16O3S/c1-18-13-7-8-19-14(13)10-12(15(16)17)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,16,17)
InChIKeyYPSNOHWAMUVQPU-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.24
Rot. Bonds6

About 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid

2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid (PubChem CID 174370342) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid
PubChem CID174370342
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid
SMILESCOc1ccsc1CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16O3S/c1-18-13-7-8-19-14(13)10-12(15(16)17)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,16,17)
InChIKeyYPSNOHWAMUVQPU-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methoxythiophene-2-carboxamide
CID 102673854
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2-[(2-methoxyphenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794367
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2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
2-benzyl-4-methylpentanoic acid
CID 15416243
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
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(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
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(2-benzylthiophen-3-yl) acetate
CID 154145166

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid?
The IUPAC name of 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid (CID 174370342) is 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid?
The canonical SMILES for 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid is COc1ccsc1CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid?
The InChIKey is YPSNOHWAMUVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-18-13-7-8-19-14(13)10-12(15(16)17)9-11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,16,17).
What are the key properties of 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid?
2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-methoxythiophen-2-yl)propanoic acid is sourced from PubChem (CID 174370342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).