3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid

C13H13NO3S — CID 115164300

IUPAC3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1csc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-8(13(16)17)12(15)14-6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7-8H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMPBXBKLVJYRSGZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.24
Rot. Bonds4

About 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid

3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 115164300) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
PubChem CID115164300
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1csc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-8(13(16)17)12(15)14-6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7-8H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMPBXBKLVJYRSGZ-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
CID 115188332
2-amino-N-(1-benzothiophen-3-ylmethyl)-3-methoxypropanamide
CID 120986246
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
2-(1-benzothiophen-3-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 46261254
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid (CID 115164300) is 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is MPBXBKLVJYRSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8(13(16)17)12(15)14-6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7-8H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid?
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).