2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid

C21H26O3S — CID 130398829

IUPAC2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
SMILESCOCc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2(C)C
InChIInChI=1S/C21H26O3S/c1-20(2)10-15-16(19(22)23)17(25-18(15)21(3,4)12-20)14-9-7-6-8-13(14)11-24-5/h6-9H,10-12H2,1-5H3,(H,22,23)
InChIKeyIVUKMXXQNZDDJJ-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.51
Rot. Bonds4

About 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid

2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 130398829) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID130398829
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
SMILESCOCc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2(C)C
InChIInChI=1S/C21H26O3S/c1-20(2)10-15-16(19(22)23)17(25-18(15)21(3,4)12-20)14-9-7-6-8-13(14)11-24-5/h6-9H,10-12H2,1-5H3,(H,22,23)
InChIKeyIVUKMXXQNZDDJJ-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid (CID 130398829) is 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid is COCc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2(C)C.
What is the InChIKey of 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is IVUKMXXQNZDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-20(2)10-15-16(19(22)23)17(25-18(15)21(3,4)12-20)14-9-7-6-8-13(14)11-24-5/h6-9H,10-12H2,1-5H3,(H,22,23).
What are the key properties of 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 358.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).