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

C25H17F2O2S+ — CID 169051382

IUPAC2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H17F2O2S/c1-3-25(2,19-14-20(26)16-21(27)15-19)29-24(28)18-8-6-9-22(13-18)30-12-11-17-7-4-5-10-23(17)30/h1,4-16H,2H3/q+1
InChIKeyAYWSXPHBZRDGSH-UHFFFAOYSA-N
MW419.47 g/mol
LogP6.56
Rot. Bonds4

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

2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169051382) has the molecular formula C25H17F2O2S+ and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169051382
Molecular FormulaC25H17F2O2S+
Molecular Weight419.47 g/mol
Exact Mass419.09
IUPAC Name2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H17F2O2S/c1-3-25(2,19-14-20(26)16-21(27)15-19)29-24(28)18-8-6-9-22(13-18)30-12-11-17-7-4-5-10-23(17)30/h1,4-16H,2H3/q+1
InChIKeyAYWSXPHBZRDGSH-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017699
2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051027
2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050679
2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169050909
(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050844
2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017446
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017540
2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050568
2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050915
2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017803

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate (CID 169051382) is 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate is C#CC(C)(OC(=O)c1cccc(-[s+]2ccc3ccccc32)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is AYWSXPHBZRDGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2O2S/c1-3-25(2,19-14-20(26)16-21(27)15-19)29-24(28)18-8-6-9-22(13-18)30-12-11-17-7-4-5-10-23(17)30/h1,4-16H,2H3/q+1.
What are the key properties of 2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate?
2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 419.47 g/mol, XLogP of 6.56, 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)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169051382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).