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

C26H25F2NO5S — CID 158179242

IUPAC4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCC(=O)c1c(F)cc(OC2CCC(C(=O)O)CC2)cc1F)c1cc2ccccc2s1
InChIInChI=1S/C26H25F2NO5S/c27-19-13-18(34-17-9-7-15(8-10-17)26(32)33)14-20(28)24(19)21(30)5-3-11-29-25(31)23-12-16-4-1-2-6-22(16)35-23/h1-2,4,6,12-15,17H,3,5,7-11H2,(H,29,31)(H,32,33)
InChIKeyFYJIUNSICXAVPQ-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.59
Rot. Bonds9

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

4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 158179242) has the molecular formula C26H25F2NO5S and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID158179242
Molecular FormulaC26H25F2NO5S
Molecular Weight501.55 g/mol
Exact Mass501.14
IUPAC Name4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCC(=O)c1c(F)cc(OC2CCC(C(=O)O)CC2)cc1F)c1cc2ccccc2s1
InChIInChI=1S/C26H25F2NO5S/c27-19-13-18(34-17-9-7-15(8-10-17)26(32)33)14-20(28)24(19)21(30)5-3-11-29-25(31)23-12-16-4-1-2-6-22(16)35-23/h1-2,4,6,12-15,17H,3,5,7-11H2,(H,29,31)(H,32,33)
InChIKeyFYJIUNSICXAVPQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid (CID 158179242) is 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid is O=C(NCCCC(=O)c1c(F)cc(OC2CCC(C(=O)O)CC2)cc1F)c1cc2ccccc2s1.
What is the InChIKey of 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is FYJIUNSICXAVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO5S/c27-19-13-18(34-17-9-7-15(8-10-17)26(32)33)14-20(28)24(19)21(30)5-3-11-29-25(31)23-12-16-4-1-2-6-22(16)35-23/h1-2,4,6,12-15,17H,3,5,7-11H2,(H,29,31)(H,32,33).
What are the key properties of 4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid?
4-[4-[4-(1-benzothiophene-2-carbonylamino)butanoyl]-3,5-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-2-carbonylamino)butanoyl]-3,5-difluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158179242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).