2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid

C14H17NO3S — CID 114900228

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(CC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-14(13(17)18,12(16)15-2)8-10-7-9-5-3-4-6-11(9)19-10/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCQRFIEQFGALPKX-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.93
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid

2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid (PubChem CID 114900228) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
PubChem CID114900228
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(CC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-14(13(17)18,12(16)15-2)8-10-7-9-5-3-4-6-11(9)19-10/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCQRFIEQFGALPKX-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid (CID 114900228) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid is CNC(=O)C(C)(CC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The InChIKey is CQRFIEQFGALPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(13(17)18,12(16)15-2)8-10-7-9-5-3-4-6-11(9)19-10/h3-6,10H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid?
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 114900228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).