(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid

C11H10O3S — CID 102424617

IUPAC(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C11H10O3S/c12-8(6-11(13)14)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,12H,6H2,(H,13,14)/t8-/m1/s1
InChIKeyKHDNHZGTVVIDCC-MRVPVSSYSA-N
MW222.26 g/mol
LogP2.41
Rot. Bonds3

About (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid

(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid (PubChem CID 102424617) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
PubChem CID102424617
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C11H10O3S/c12-8(6-11(13)14)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,12H,6H2,(H,13,14)/t8-/m1/s1
InChIKeyKHDNHZGTVVIDCC-MRVPVSSYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
1-(1-benzothiophen-2-yl)-2-bromoethanol
CID 130171136
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256
3-(1-benzothiophen-2-yl)octanoic acid
CID 66764559
3-amino-N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-phenylpropanamide
CID 119788161
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-2-(3-hydroxyphenyl)acetamide
CID 97084277
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-2-(3-hydroxyphenyl)acetamide
CID 97084278
1-(1-benzothiophen-2-yl)-2-(4-ethylphenyl)ethanol
CID 114980831
1-(1-benzothiophen-2-yl)nonan-1-ol
CID 115784008
1-(1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-ol
CID 86678604
2-[2-(dimethylsulfamoylamino)-1-hydroxyethyl]-1-benzothiophene
CID 71967723

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid (CID 102424617) is (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid is O=C(O)C[C@@H](O)c1cc2ccccc2s1.
What is the InChIKey of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid?
The InChIKey is KHDNHZGTVVIDCC-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-8(6-11(13)14)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,12H,6H2,(H,13,14)/t8-/m1/s1.
What are the key properties of (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid?
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid has a molecular weight of 222.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 102424617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).