2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate

C24H19F2O2S+ — CID 169017513

IUPAC2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H19F2O2S/c1-24(2,18-13-19(25)15-20(26)14-18)28-23(27)17-7-5-8-21(12-17)29-11-10-16-6-3-4-9-22(16)29/h3-15H,1-2H3/q+1
InChIKeyVDYCZLQJVJFWPK-UHFFFAOYSA-N
MW409.48 g/mol
LogP6.95
Rot. Bonds4

About 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate

2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169017513) has the molecular formula C24H19F2O2S+ and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169017513
Molecular FormulaC24H19F2O2S+
Molecular Weight409.48 g/mol
Exact Mass409.11
IUPAC Name2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H19F2O2S/c1-24(2,18-13-19(25)15-20(26)14-18)28-23(27)17-7-5-8-21(12-17)29-11-10-16-6-3-4-9-22(16)29/h3-15H,1-2H3/q+1
InChIKeyVDYCZLQJVJFWPK-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate (CID 169017513) is 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate is CC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is VDYCZLQJVJFWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2O2S/c1-24(2,18-13-19(25)15-20(26)14-18)28-23(27)17-7-5-8-21(12-17)29-11-10-16-6-3-4-9-22(16)29/h3-15H,1-2H3/q+1.
What are the key properties of 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 409.48 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169017513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).