3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid

C11H10O3S — CID 117197851

IUPAC3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)CCc1csc2c(O)cccc12
InChIInChI=1S/C11H10O3S/c12-9-3-1-2-8-7(4-5-10(13)14)6-15-11(8)9/h1-3,6,12H,4-5H2,(H,13,14)
InChIKeyALJSUKWOQZZZMZ-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.62
Rot. Bonds3

About 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid

3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid (PubChem CID 117197851) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid
PubChem CID117197851
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)CCc1csc2c(O)cccc12
InChIInChI=1S/C11H10O3S/c12-9-3-1-2-8-7(4-5-10(13)14)6-15-11(8)9/h1-3,6,12H,4-5H2,(H,13,14)
InChIKeyALJSUKWOQZZZMZ-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bromo-1-benzothiophen-3-yl)propanoic acid
CID 117197596
1-benzothiophene-3,7-diol
CID 91345161
3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
3-(6-bromo-1-benzothiophen-3-yl)propanoic acid
CID 117121877
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358
3-quinolin-5-ylpropanoic acid
CID 81224223
3-[3-hydroxy-2-(hydroxyamino)phenyl]propanoic acid
CID 91302219
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-ol
CID 117181555
3-(1-naphthalen-1-ylnaphthalen-2-yl)propanoic acid
CID 101432831
3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid
CID 117119346

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid (CID 117197851) is 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid is O=C(O)CCc1csc2c(O)cccc12.
What is the InChIKey of 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is ALJSUKWOQZZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-9-3-1-2-8-7(4-5-10(13)14)6-15-11(8)9/h1-3,6,12H,4-5H2,(H,13,14).
What are the key properties of 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid?
3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 222.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 117197851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).