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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Related Compounds

Tibenelast
CID 59913
US10730849, Example 2
CID 134391925
Methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058320
5-Benzyloxy-3-isopropoxy-benzo[b]thiophene-2-carboxylic acid
CID 14673588
4-[6-(3-{[2-(3-Carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531885
4,4'-{Propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
CID 139547010
US10730849, Example 17
CID 134391882
Methyl 3,5,6-trimethoxybenzo[b]thiophene-2-carboxylate
CID 21517048
5,6-Dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid
CID 69354613
3-[(3,4-Difluorophenyl)methoxy]-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 69355238
5,6-Dimethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene-2-carboxylic acid
CID 69356525
3-Cyclohexyloxy-6-fluoro-5-methoxy-1-benzothiophene-2-carboxylic acid
CID 69640392

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).