3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid

C18H16O3S — CID 67664676

IUPAC3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2cc(OCc3ccccc3)ccc2s1
InChIInChI=1S/C18H16O3S/c19-18(20)9-7-16-11-14-10-15(6-8-17(14)22-16)21-12-13-4-2-1-3-5-13/h1-6,8,10-11H,7,9,12H2,(H,19,20)
InChIKeyLFAODPPACMWMTD-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.50
Rot. Bonds6

About 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid

3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid (PubChem CID 67664676) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid
PubChem CID67664676
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2cc(OCc3ccccc3)ccc2s1
InChIInChI=1S/C18H16O3S/c19-18(20)9-7-16-11-14-10-15(6-8-17(14)22-16)21-12-13-4-2-1-3-5-13/h1-6,8,10-11H,7,9,12H2,(H,19,20)
InChIKeyLFAODPPACMWMTD-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-phenylmethoxy-1-benzothiophen-3-yl)propanoic acid
CID 19696816
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
2-(6-phenylmethoxy-1-benzothiophen-2-yl)acetaldehyde
CID 118578588
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
6-phenylmethoxy-1,3-benzoxathiol-2-one
CID 10682625
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid (CID 67664676) is 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid is O=C(O)CCc1cc2cc(OCc3ccccc3)ccc2s1.
What is the InChIKey of 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is LFAODPPACMWMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-18(20)9-7-16-11-14-10-15(6-8-17(14)22-16)21-12-13-4-2-1-3-5-13/h1-6,8,10-11H,7,9,12H2,(H,19,20).
What are the key properties of 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid?
3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 67664676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).