(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid

C11H13NO2S — CID 70567084

IUPAC(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
SMILESCN[C@H](C(=O)O)c1ccc2c(c1)CCS2
InChIInChI=1S/C11H13NO2S/c1-12-10(11(13)14)8-2-3-9-7(6-8)4-5-15-9/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyKRZPHUHJKJGZRS-JTQLQIEISA-N
MW223.30 g/mol
LogP1.68
Rot. Bonds3

About (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid

(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid (PubChem CID 70567084) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
PubChem CID70567084
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
SMILESCN[C@H](C(=O)O)c1ccc2c(c1)CCS2
InChIInChI=1S/C11H13NO2S/c1-12-10(11(13)14)8-2-3-9-7(6-8)4-5-15-9/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyKRZPHUHJKJGZRS-JTQLQIEISA-N
XLogP1.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
CID 168764108
2-cyclobutyl-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)ethanol
CID 168764081
3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
CID 168764149
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
(2R)-2-(methylamino)-2-(4-propan-2-ylphenyl)acetic acid
CID 93280068
1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961411
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 116951094
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
2-(methylamino)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetic acid
CID 82487029
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
2,3-dihydro-1-benzothiophen-5-ol
CID 11367101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid (CID 70567084) is (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid is CN[C@H](C(=O)O)c1ccc2c(c1)CCS2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid?
The InChIKey is KRZPHUHJKJGZRS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2S/c1-12-10(11(13)14)8-2-3-9-7(6-8)4-5-15-9/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid?
(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid has a molecular weight of 223.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid is sourced from PubChem (CID 70567084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).