4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid

C26H25F2NO5S — CID 159163284

IUPAC4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCC(=O)c1ccc(OC2CCC(C(=O)O)CC2)c(F)c1F)c1ccc2sccc2c1
InChIInChI=1S/C26H25F2NO5S/c27-23-19(8-9-21(24(23)28)34-18-6-3-15(4-7-18)26(32)33)20(30)2-1-12-29-25(31)17-5-10-22-16(14-17)11-13-35-22/h5,8-11,13-15,18H,1-4,6-7,12H2,(H,29,31)(H,32,33)
InChIKeyKKTLBESQQBRRTK-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.59
Rot. Bonds9

About 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 159163284) has the molecular formula C26H25F2NO5S and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID159163284
Molecular FormulaC26H25F2NO5S
Molecular Weight501.55 g/mol
Exact Mass501.14
IUPAC Name4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCC(=O)c1ccc(OC2CCC(C(=O)O)CC2)c(F)c1F)c1ccc2sccc2c1
InChIInChI=1S/C26H25F2NO5S/c27-23-19(8-9-21(24(23)28)34-18-6-3-15(4-7-18)26(32)33)20(30)2-1-12-29-25(31)17-5-10-22-16(14-17)11-13-35-22/h5,8-11,13-15,18H,1-4,6-7,12H2,(H,29,31)(H,32,33)
InChIKeyKKTLBESQQBRRTK-UHFFFAOYSA-N
XLogP5.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 159072096
4-[2,5-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 160709675
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 149400375
4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 161438065
4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 152853395
4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 162216330
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050
ethyl 4-[4-(2-aminoethylcarbamoyl)-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 66762365
4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 158179242
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 158490997
4-[4-[4-[[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 152866769

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid (CID 159163284) is 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid is O=C(NCCCC(=O)c1ccc(OC2CCC(C(=O)O)CC2)c(F)c1F)c1ccc2sccc2c1.
What is the InChIKey of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KKTLBESQQBRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO5S/c27-23-19(8-9-21(24(23)28)34-18-6-3-15(4-7-18)26(32)33)20(30)2-1-12-29-25(31)17-5-10-22-16(14-17)11-13-35-22/h5,8-11,13-15,18H,1-4,6-7,12H2,(H,29,31)(H,32,33).
What are the key properties of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid?
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159163284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).