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

C18H18O2S — CID 79431572

IUPAC3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC2CSc3ccccc32)C(=O)O)c1
InChIInChI=1S/C18H18O2S/c1-12-5-4-6-13(9-12)16(18(19)20)10-14-11-21-17-8-3-2-7-15(14)17/h2-9,14,16H,10-11H2,1H3,(H,19,20)
InChIKeyBNCNPXQIMKTZSH-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.44
Rot. Bonds4

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

3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid (PubChem CID 79431572) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid
PubChem CID79431572
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC2CSc3ccccc32)C(=O)O)c1
InChIInChI=1S/C18H18O2S/c1-12-5-4-6-13(9-12)16(18(19)20)10-14-11-21-17-8-3-2-7-15(14)17/h2-9,14,16H,10-11H2,1H3,(H,19,20)
InChIKeyBNCNPXQIMKTZSH-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
3-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-2-phenylpropan-1-amine
CID 79225975
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,3-dimethylaniline
CID 79315891
2,3-dihydro-1-benzothiophen-3-yl-(3-methylphenyl)methanone
CID 105079264
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
CID 79205566
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
3-(2-bromophenyl)-2-(3-methylphenyl)propanoic acid
CID 79435789
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
CID 107774776
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid (CID 79431572) is 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC2CSc3ccccc32)C(=O)O)c1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid?
The InChIKey is BNCNPXQIMKTZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-12-5-4-6-13(9-12)16(18(19)20)10-14-11-21-17-8-3-2-7-15(14)17/h2-9,14,16H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid?
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid has a molecular weight of 298.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 79431572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).