methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate

C14H17NO2S — CID 143382265

IUPACmethyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate
SMILESCN[C@@H](C(=O)OC)[C@@H](C)c1csc2ccccc12
InChIInChI=1S/C14H17NO2S/c1-9(13(15-2)14(16)17-3)11-8-18-12-7-5-4-6-10(11)12/h4-9,13,15H,1-3H3/t9-,13+/m0/s1
InChIKeyAVCFMBZFFRIMHB-TVQRCGJNSA-N
MW263.36 g/mol
LogP2.77
Rot. Bonds4

About methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate

methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate (PubChem CID 143382265) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate
PubChem CID143382265
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate
SMILESCN[C@@H](C(=O)OC)[C@@H](C)c1csc2ccccc12
InChIInChI=1S/C14H17NO2S/c1-9(13(15-2)14(16)17-3)11-8-18-12-7-5-4-6-10(11)12/h4-9,13,15H,1-3H3/t9-,13+/m0/s1
InChIKeyAVCFMBZFFRIMHB-TVQRCGJNSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
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methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
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methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
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N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
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tert-butyl 3-(1-benzothiophen-3-yl)-3-hydroxy-2-methylpropanoate
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methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate?
The IUPAC name of methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate (CID 143382265) is methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate.
What is the SMILES notation for methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate?
The canonical SMILES for methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate is CN[C@@H](C(=O)OC)[C@@H](C)c1csc2ccccc12.
What is the InChIKey of methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate?
The InChIKey is AVCFMBZFFRIMHB-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9(13(15-2)14(16)17-3)11-8-18-12-7-5-4-6-10(11)12/h4-9,13,15H,1-3H3/t9-,13+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate?
methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate has a molecular weight of 263.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate is sourced from PubChem (CID 143382265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).