3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid

C24H26O5S — CID 69356759

IUPAC3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(OCC4CCCCC4)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C24H26O5S/c1-15-12-21-19(13-20(15)27-2)22(23(30-21)24(25)26)29-18-10-8-17(9-11-18)28-14-16-6-4-3-5-7-16/h8-13,16H,3-7,14H2,1-2H3,(H,25,26)
InChIKeyUBEPAIRXBMPKAF-UHFFFAOYSA-N
MW426.53 g/mol
LogP6.67
Rot. Bonds7

About 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid

3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 69356759) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID69356759
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(OCC4CCCCC4)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C24H26O5S/c1-15-12-21-19(13-20(15)27-2)22(23(30-21)24(25)26)29-18-10-8-17(9-11-18)28-14-16-6-4-3-5-7-16/h8-13,16H,3-7,14H2,1-2H3,(H,25,26)
InChIKeyUBEPAIRXBMPKAF-UHFFFAOYSA-N
XLogP6.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

5-methoxy-6-methyl-3-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenoxy]-1-benzothiophene-2-carboxylic acid
CID 69373204
3-[4-(3-cyclohexylsulfanylpropyl)phenoxy]-5-methoxy-6-methyl-N-(tetrazol-1-yl)-1-benzothiophene-2-carboxamide
CID 69406420
3-[4-(3-butylcyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 90927132
3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 69355543
cyclohexane;5-(cyclohexylmethoxy)-2,6-dimethyl-3-[(Z)-3-methylbut-1-enyl]-1-benzothiophene;ethane;methanol
CID 143097048
4-(cyclohexylmethoxy)-3,5-dimethylbenzoic acid
CID 43117999
3-chloro-5-methoxy-6-methyl-1-benzothiophene-2-carbonyl chloride
CID 75366830
3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 69182731
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 10023300
[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone
CID 54179080
3-[[4-(cyclopropylmethoxy)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214222

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid (CID 69356759) is 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid is COc1cc2c(Oc3ccc(OCC4CCCCC4)cc3)c(C(=O)O)sc2cc1C.
What is the InChIKey of 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is UBEPAIRXBMPKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5S/c1-15-12-21-19(13-20(15)27-2)22(23(30-21)24(25)26)29-18-10-8-17(9-11-18)28-14-16-6-4-3-5-7-16/h8-13,16H,3-7,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 426.53 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69356759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).