5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid

C20H26O4S — CID 69181359

IUPAC5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(OC3CC(C)CC(C)(C)C3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C20H26O4S/c1-11-6-13(10-20(3,4)9-11)24-17-14-8-15(23-5)12(2)7-16(14)25-18(17)19(21)22/h7-8,11,13H,6,9-10H2,1-5H3,(H,21,22)
InChIKeyPKHZFSUDJHYCNU-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.51
Rot. Bonds4

About 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid

5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid (PubChem CID 69181359) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid
PubChem CID69181359
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(OC3CC(C)CC(C)(C)C3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C20H26O4S/c1-11-6-13(10-20(3,4)9-11)24-17-14-8-15(23-5)12(2)7-16(14)25-18(17)19(21)22/h7-8,11,13H,6,9-10H2,1-5H3,(H,21,22)
InChIKeyPKHZFSUDJHYCNU-UHFFFAOYSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid (CID 69181359) is 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid is COc1cc2c(OC3CC(C)CC(C)(C)C3)c(C(=O)O)sc2cc1C.
What is the InChIKey of 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is PKHZFSUDJHYCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-11-6-13(10-20(3,4)9-11)24-17-14-8-15(23-5)12(2)7-16(14)25-18(17)19(21)22/h7-8,11,13H,6,9-10H2,1-5H3,(H,21,22).
What are the key properties of 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid?
5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 362.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69181359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).