3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid

C15H18O2S — CID 117410987

IUPAC3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
SMILESCC1Cc2ccc(C(CC(=O)O)C3CC3)cc2S1
InChIInChI=1S/C15H18O2S/c1-9-6-12-5-4-11(7-14(12)18-9)13(8-15(16)17)10-2-3-10/h4-5,7,9-10,13H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyWNARZXVCUQFPCF-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.69
Rot. Bonds4

About 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid

3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid (PubChem CID 117410987) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
PubChem CID117410987
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
SMILESCC1Cc2ccc(C(CC(=O)O)C3CC3)cc2S1
InChIInChI=1S/C15H18O2S/c1-9-6-12-5-4-11(7-14(12)18-9)13(8-15(16)17)10-2-3-10/h4-5,7,9-10,13H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyWNARZXVCUQFPCF-UHFFFAOYSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid (CID 117410987) is 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid is CC1Cc2ccc(C(CC(=O)O)C3CC3)cc2S1.
What is the InChIKey of 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
The InChIKey is WNARZXVCUQFPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-9-6-12-5-4-11(7-14(12)18-9)13(8-15(16)17)10-2-3-10/h4-5,7,9-10,13H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid has a molecular weight of 262.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid is sourced from PubChem (CID 117410987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).