6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid

C22H29NO4S — CID 69121438

IUPAC6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid
SMILESO=C(O)CCCCCOc1c(C(=O)NCC2CCCCC2)sc2ccccc12
InChIInChI=1S/C22H29NO4S/c24-19(25)13-5-2-8-14-27-20-17-11-6-7-12-18(17)28-21(20)22(26)23-15-16-9-3-1-4-10-16/h6-7,11-12,16H,1-5,8-10,13-15H2,(H,23,26)(H,24,25)
InChIKeyXEHWHGSPIRGHSG-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.24
Rot. Bonds10

About 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid

6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid (PubChem CID 69121438) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid
PubChem CID69121438
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid
SMILESO=C(O)CCCCCOc1c(C(=O)NCC2CCCCC2)sc2ccccc12
InChIInChI=1S/C22H29NO4S/c24-19(25)13-5-2-8-14-27-20-17-11-6-7-12-18(17)28-21(20)22(26)23-15-16-9-3-1-4-10-16/h6-7,11-12,16H,1-5,8-10,13-15H2,(H,23,26)(H,24,25)
InChIKeyXEHWHGSPIRGHSG-UHFFFAOYSA-N
XLogP5.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid
CID 69121841
2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid
CID 69121621
N-[(3-hydroxycyclohexyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 103690758
N-(cyclobutylmethyl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 33377513
3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 19008819
3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
CID 69121464
N-(cyclohexylmethyl)isoquinoline-1-carboxamide
CID 1438626
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 19008809
7-(cyclohexylmethylcarbamoylamino)heptanoic acid
CID 61197262
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
3-amino-N-(cyclohexylmethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112840

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid?
The IUPAC name of 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid (CID 69121438) is 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid.
What is the SMILES notation for 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid?
The canonical SMILES for 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid is O=C(O)CCCCCOc1c(C(=O)NCC2CCCCC2)sc2ccccc12.
What is the InChIKey of 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid?
The InChIKey is XEHWHGSPIRGHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c24-19(25)13-5-2-8-14-27-20-17-11-6-7-12-18(17)28-21(20)22(26)23-15-16-9-3-1-4-10-16/h6-7,11-12,16H,1-5,8-10,13-15H2,(H,23,26)(H,24,25).
What are the key properties of 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid?
6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid has a molecular weight of 403.54 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid is sourced from PubChem (CID 69121438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).