2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

C18H18O2S — CID 79214428

IUPAC2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)CC1CSc2ccccc21
InChIInChI=1S/C18H18O2S/c19-18(20)14(10-13-6-2-1-3-7-13)11-15-12-21-17-9-5-4-8-16(15)17/h1-9,14-15H,10-12H2,(H,19,20)
InChIKeyKWWZUJGSUXMDHE-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.21
Rot. Bonds5

About 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (PubChem CID 79214428) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
PubChem CID79214428
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)CC1CSc2ccccc21
InChIInChI=1S/C18H18O2S/c19-18(20)14(10-13-6-2-1-3-7-13)11-15-12-21-17-9-5-4-8-16(15)17/h1-9,14-15H,10-12H2,(H,19,20)
InChIKeyKWWZUJGSUXMDHE-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79424641
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid
CID 79431572
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
CID 107774776
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 11470323
tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 83226235
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid
CID 79206012
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 114189309
3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79218314
3-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-2-phenylpropan-1-amine
CID 79225975

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (CID 79214428) is 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is O=C(O)C(Cc1ccccc1)CC1CSc2ccccc21.
What is the InChIKey of 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is KWWZUJGSUXMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c19-18(20)14(10-13-6-2-1-3-7-13)11-15-12-21-17-9-5-4-8-16(15)17/h1-9,14-15H,10-12H2,(H,19,20).
What are the key properties of 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 298.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 79214428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).