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

C24H19F2O2S+ — CID 169017699

IUPAC2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)ccc1F
InChIInChI=1S/C24H19F2O2S/c1-24(2,20-15-18(25)10-11-21(20)26)28-23(27)17-7-5-8-19(14-17)29-13-12-16-6-3-4-9-22(16)29/h3-15H,1-2H3/q+1
InChIKeyNLPQFTMABVYDPL-UHFFFAOYSA-N
MW409.48 g/mol
LogP6.95
Rot. Bonds4

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

2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169017699) has the molecular formula C24H19F2O2S+ and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169017699
Molecular FormulaC24H19F2O2S+
Molecular Weight409.48 g/mol
Exact Mass409.11
IUPAC Name2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)ccc1F
InChIInChI=1S/C24H19F2O2S/c1-24(2,20-15-18(25)10-11-21(20)26)28-23(27)17-7-5-8-19(14-17)29-13-12-16-6-3-4-9-22(16)29/h3-15H,1-2H3/q+1
InChIKeyNLPQFTMABVYDPL-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-(2,5-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

Related Compounds

2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017446
2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169051382
(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050844
2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050679
2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017540
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017308
2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017803
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
CID 59427031
methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate
CID 171721978

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate (CID 169017699) is 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate is CC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is NLPQFTMABVYDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2O2S/c1-24(2,20-15-18(25)10-11-21(20)26)28-23(27)17-7-5-8-19(14-17)29-13-12-16-6-3-4-9-22(16)29/h3-15H,1-2H3/q+1.
What are the key properties of 2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
2-(2,5-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-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169017699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).