3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid

C21H28O5S — CID 69182731

IUPAC3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OC3CCC(C(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C21H28O5S/c1-21(2,3)12-6-8-13(9-7-12)26-18-14-10-15(24-4)16(25-5)11-17(14)27-19(18)20(22)23/h10-13H,6-9H2,1-5H3,(H,22,23)
InChIKeyRUCPKBXYGPQQGQ-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.60
Rot. Bonds5

About 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid

3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 69182731) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
PubChem CID69182731
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OC3CCC(C(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C21H28O5S/c1-21(2,3)12-6-8-13(9-7-12)26-18-14-10-15(24-4)16(25-5)11-17(14)27-19(18)20(22)23/h10-13H,6-9H2,1-5H3,(H,22,23)
InChIKeyRUCPKBXYGPQQGQ-UHFFFAOYSA-N
XLogP5.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid (CID 69182731) is 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(OC3CCC(C(C)(C)C)CC3)c2cc1OC.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is RUCPKBXYGPQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5S/c1-21(2,3)12-6-8-13(9-7-12)26-18-14-10-15(24-4)16(25-5)11-17(14)27-19(18)20(22)23/h10-13H,6-9H2,1-5H3,(H,22,23).
What are the key properties of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid?
3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 392.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69182731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).