3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid

C13H13NO3S — CID 115163961

IUPAC3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1csc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-13(2,12(16)17)11(15)14-9-7-18-10-6-4-3-5-8(9)10/h3-7H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNWHLDKHPLDWSNF-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.95
Rot. Bonds3

About 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid

3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 115163961) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID115163961
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1csc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-13(2,12(16)17)11(15)14-9-7-18-10-6-4-3-5-8(9)10/h3-7H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNWHLDKHPLDWSNF-UHFFFAOYSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic 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

tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
CID 115220236
3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163934
3-(2-tert-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821778
N-(bromomethyl)-1-benzothiophen-3-amine
CID 115261633
5-(1-benzothiophen-3-ylamino)-4-hydroxypentanoic acid
CID 115122593
3-(1-benzothiophen-3-ylamino)propane-1,2-diol
CID 115121939
2-(1-benzothiophen-3-ylamino)benzoic acid
CID 125468623
3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
1-(1-benzothiophen-3-ylcarbamoyl)piperidine-4-carboxylic acid
CID 122089108
1-(1-benzothiophen-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102767
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid (CID 115163961) is 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is NWHLDKHPLDWSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-13(2,12(16)17)11(15)14-9-7-18-10-6-4-3-5-8(9)10/h3-7H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 115163961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).