3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid

C15H14O3S — CID 21313675

IUPAC3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid
SMILESCc1cc(C(=O)c2ccccc2)sc1CCC(=O)O
InChIInChI=1S/C15H14O3S/c1-10-9-13(19-12(10)7-8-14(16)17)15(18)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyKYPWCQDSKILGME-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.30
Rot. Bonds5

About 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid

3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid (PubChem CID 21313675) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid
PubChem CID21313675
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid
SMILESCc1cc(C(=O)c2ccccc2)sc1CCC(=O)O
InChIInChI=1S/C15H14O3S/c1-10-9-13(19-12(10)7-8-14(16)17)15(18)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyKYPWCQDSKILGME-UHFFFAOYSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid?
The IUPAC name of 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid (CID 21313675) is 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid is Cc1cc(C(=O)c2ccccc2)sc1CCC(=O)O.
What is the InChIKey of 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid?
The InChIKey is KYPWCQDSKILGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-10-9-13(19-12(10)7-8-14(16)17)15(18)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,17).
What are the key properties of 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid?
3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid has a molecular weight of 274.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzoyl-3-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 21313675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).