5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid

C20H17F2NO4S — CID 69121841

IUPAC5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid
SMILESO=C(O)CCCCOc1c(C(=O)Nc2c(F)cccc2F)sc2ccccc12
InChIInChI=1S/C20H17F2NO4S/c21-13-7-5-8-14(22)17(13)23-20(26)19-18(27-11-4-3-10-16(24)25)12-6-1-2-9-15(12)28-19/h1-2,5-9H,3-4,10-11H2,(H,23,26)(H,24,25)
InChIKeyBXRXIKMTWAEVEB-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.07
Rot. Bonds8

About 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid

5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid (PubChem CID 69121841) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid
PubChem CID69121841
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid
SMILESO=C(O)CCCCOc1c(C(=O)Nc2c(F)cccc2F)sc2ccccc12
InChIInChI=1S/C20H17F2NO4S/c21-13-7-5-8-14(22)17(13)23-20(26)19-18(27-11-4-3-10-16(24)25)12-6-1-2-9-15(12)28-19/h1-2,5-9H,3-4,10-11H2,(H,23,26)(H,24,25)
InChIKeyBXRXIKMTWAEVEB-UHFFFAOYSA-N
XLogP5.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.07
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

6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid
CID 69121438
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
3-(3-phenoxypropoxy)-1-benzothiophene-2-carboxylic acid
CID 69121464
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
4-(2,6-difluoroanilino)butanoic acid
CID 28974618
N-(2,6-difluorophenyl)isoquinoline-1-carboxamide;hydrochloride
CID 162171577
9-phenoxynonanoic acid
CID 15887638
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7186275
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid?
The IUPAC name of 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid (CID 69121841) is 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid.
What is the SMILES notation for 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid?
The canonical SMILES for 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid is O=C(O)CCCCOc1c(C(=O)Nc2c(F)cccc2F)sc2ccccc12.
What is the InChIKey of 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid?
The InChIKey is BXRXIKMTWAEVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c21-13-7-5-8-14(22)17(13)23-20(26)19-18(27-11-4-3-10-16(24)25)12-6-1-2-9-15(12)28-19/h1-2,5-9H,3-4,10-11H2,(H,23,26)(H,24,25).
What are the key properties of 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid?
5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid has a molecular weight of 405.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2,6-difluorophenyl)carbamoyl]-1-benzothiophen-3-yl]oxy]pentanoic acid is sourced from PubChem (CID 69121841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).