2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid

C12H13NO2S — CID 115073121

IUPAC2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid
SMILESCc1sc2c(C)cccc2c1C(N)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-6-4-3-5-8-9(10(13)12(14)15)7(2)16-11(6)8/h3-5,10H,13H2,1-2H3,(H,14,15)
InChIKeyGXLZGVCZEIPRBE-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.60
Rot. Bonds2

About 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid

2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid (PubChem CID 115073121) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid
PubChem CID115073121
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid
SMILESCc1sc2c(C)cccc2c1C(N)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-6-4-3-5-8-9(10(13)12(14)15)7(2)16-11(6)8/h3-5,10H,13H2,1-2H3,(H,14,15)
InChIKeyGXLZGVCZEIPRBE-UHFFFAOYSA-N
XLogP2.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,7-dimethyl-1-benzothiophen-3-yl)propanoic acid
CID 83911925
2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
CID 115073041
(2R)-2-amino-2-(2-fluoro-6-methylphenyl)acetic acid
CID 130997783
2-amino-2-(6-fluoro-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115073043
2-amino-2-(5-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115072967
4,6-dimethyldibenzothiophene
CID 161055331
2,7-dimethyl-1-benzothiophene-3-sulfonamide
CID 71755810
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
4,5-dimethylthioxanthen-9-one
CID 10800095
2-amino-2-(1,2,4-trimethylindol-3-yl)acetic acid
CID 115072838
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid (CID 115073121) is 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid is Cc1sc2c(C)cccc2c1C(N)C(=O)O.
What is the InChIKey of 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid?
The InChIKey is GXLZGVCZEIPRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-6-4-3-5-8-9(10(13)12(14)15)7(2)16-11(6)8/h3-5,10H,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid?
2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid has a molecular weight of 235.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,7-dimethyl-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 115073121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).