ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate

C13H14O3S — CID 42631132

IUPACethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)C[C@H](O)c1cc2ccccc2s1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)8-10(14)12-7-9-5-3-4-6-11(9)17-12/h3-7,10,14H,2,8H2,1H3/t10-/m0/s1
InChIKeyNKQOUGAEIUSRQI-JTQLQIEISA-N
MW250.32 g/mol
LogP2.89
Rot. Bonds4

About ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate

ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate (PubChem CID 42631132) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
PubChem CID42631132
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)C[C@H](O)c1cc2ccccc2s1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)8-10(14)12-7-9-5-3-4-6-11(9)17-12/h3-7,10,14H,2,8H2,1H3/t10-/m0/s1
InChIKeyNKQOUGAEIUSRQI-JTQLQIEISA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate
CID 139912875
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
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)-2-bromoethanol
CID 130171136
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-4-methylthiophene-3-carboxamide
CID 97073876
1-(1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-ol
CID 86678604
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-ethylpropanamide
CID 114909718
2-[2-(dimethylsulfamoylamino)-1-hydroxyethyl]-1-benzothiophene
CID 71967723

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate?
The IUPAC name of ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate (CID 42631132) is ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate?
The canonical SMILES for ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate is CCOC(=O)C[C@H](O)c1cc2ccccc2s1.
What is the InChIKey of ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate?
The InChIKey is NKQOUGAEIUSRQI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-16-13(15)8-10(14)12-7-9-5-3-4-6-11(9)17-12/h3-7,10,14H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate?
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate has a molecular weight of 250.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 42631132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).