4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid

C16H18O6S — CID 134391882

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid
SMILESCOCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O
InChIInChI=1S/C16H18O6S/c1-20-8-10(16(18)19)4-11(17)15-6-9-5-12(21-2)13(22-3)7-14(9)23-15/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeyPGWBGCTZNINWCN-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.84
Rot. Bonds8

About 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid (PubChem CID 134391882) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid
PubChem CID134391882
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid
SMILESCOCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O
InChIInChI=1S/C16H18O6S/c1-20-8-10(16(18)19)4-11(17)15-6-9-5-12(21-2)13(22-3)7-14(9)23-15/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeyPGWBGCTZNINWCN-UHFFFAOYSA-N
XLogP2.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic 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 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid (CID 134391882) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid is COCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)O.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid?
The InChIKey is PGWBGCTZNINWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S/c1-20-8-10(16(18)19)4-11(17)15-6-9-5-12(21-2)13(22-3)7-14(9)23-15/h5-7,10H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid has a molecular weight of 338.38 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-(methoxymethyl)-4-oxobutanoic acid is sourced from PubChem (CID 134391882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).