7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid

C22H32O4SSi — CID 140698554

IUPAC7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(CO[Si](C(C)C)(C(C)C)C(C)C)c2c(C)c(C(=O)O)sc12
InChIInChI=1S/C22H32O4SSi/c1-12(2)28(13(3)4,14(5)6)26-11-17-9-10-18(16(8)23)21-19(17)15(7)20(27-21)22(24)25/h9-10,12-14H,11H2,1-8H3,(H,24,25)
InChIKeyVKSSDYBTHANLNA-UHFFFAOYSA-N
MW420.65 g/mol
LogP6.80
Rot. Bonds8

About 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid

7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 140698554) has the molecular formula C22H32O4SSi and a molecular weight of 420.65 g/mol. Its IUPAC name is 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID140698554
Molecular FormulaC22H32O4SSi
Molecular Weight420.65 g/mol
Exact Mass420.18
IUPAC Name7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(CO[Si](C(C)C)(C(C)C)C(C)C)c2c(C)c(C(=O)O)sc12
InChIInChI=1S/C22H32O4SSi/c1-12(2)28(13(3)4,14(5)6)26-11-17-9-10-18(16(8)23)21-19(17)15(7)20(27-21)22(24)25/h9-10,12-14H,11H2,1-8H3,(H,24,25)
InChIKeyVKSSDYBTHANLNA-UHFFFAOYSA-N
XLogP6.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid (CID 140698554) is 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid is CC(=O)c1ccc(CO[Si](C(C)C)(C(C)C)C(C)C)c2c(C)c(C(=O)O)sc12.
What is the InChIKey of 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is VKSSDYBTHANLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4SSi/c1-12(2)28(13(3)4,14(5)6)26-11-17-9-10-18(16(8)23)21-19(17)15(7)20(27-21)22(24)25/h9-10,12-14H,11H2,1-8H3,(H,24,25).
What are the key properties of 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid?
7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 420.65 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-methyl-4-[tri(propan-2-yl)silyloxymethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 140698554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).