3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid

C21H22O4S — CID 69355750

IUPAC3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(Oc3ccc(C(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C21H22O4S/c1-12-10-15-17(11-16(12)24-5)26-19(20(22)23)18(15)25-14-8-6-13(7-9-14)21(2,3)4/h6-11H,1-5H3,(H,22,23)
InChIKeyZJVMUQZQTSBORV-UHFFFAOYSA-N
MW370.47 g/mol
LogP6.01
Rot. Bonds4

About 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid

3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 69355750) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID69355750
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(Oc3ccc(C(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C21H22O4S/c1-12-10-15-17(11-16(12)24-5)26-19(20(22)23)18(15)25-14-8-6-13(7-9-14)21(2,3)4/h6-11H,1-5H3,(H,22,23)
InChIKeyZJVMUQZQTSBORV-UHFFFAOYSA-N
XLogP6.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
CID 69356759
5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid
CID 69373204
3-(4-tert-butylphenoxy)thiophene-2-carboxylic acid
CID 141018915
2-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 82098466
3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 69182731
5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-3-[4-(trifluoromethoxy)phenoxy]-1-benzothiophene-2-carboxamide
CID 91382278
5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
CID 14673573
methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate
CID 153315910
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
5-methoxy-6-methyl-3-(3,3,5-trimethylcyclohexyl)oxy-1-benzothiophene-2-carboxylic acid
CID 69181359
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methanol
CID 18794388

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid (CID 69355750) is 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(Oc3ccc(C(C)(C)C)cc3)c2cc1C.
What is the InChIKey of 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZJVMUQZQTSBORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-12-10-15-17(11-16(12)24-5)26-19(20(22)23)18(15)25-14-8-6-13(7-9-14)21(2,3)4/h6-11H,1-5H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69355750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).