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

C14H16O4S — CID 114899475

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H16O4S/c1-14(12(15)16,13(17)18-2)7-9-8-19-11-6-4-3-5-10(9)11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyJACRIGFCFOSDPS-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.53
Rot. Bonds4

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

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899475) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899475
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H16O4S/c1-14(12(15)16,13(17)18-2)7-9-8-19-11-6-4-3-5-10(9)11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyJACRIGFCFOSDPS-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899475) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(CC1CSc2ccccc21)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is JACRIGFCFOSDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-14(12(15)16,13(17)18-2)7-9-8-19-11-6-4-3-5-10(9)11/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).