2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C26H20FO2S+ — CID 169050679

IUPAC2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)c1ccccc1F
InChIInChI=1S/C26H20FO2S/c1-4-26(3,22-13-6-7-14-23(22)27)29-25(28)19-10-9-11-20(16-19)30-17-18(2)21-12-5-8-15-24(21)30/h1,5-17H,2-3H3/q+1
InChIKeyYUBKVFMZAYONFO-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.73
Rot. Bonds4

About 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169050679) has the molecular formula C26H20FO2S+ and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169050679
Molecular FormulaC26H20FO2S+
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)c1ccccc1F
InChIInChI=1S/C26H20FO2S/c1-4-26(3,22-13-6-7-14-23(22)27)29-25(28)19-10-9-11-20(16-19)30-17-18(2)21-12-5-8-15-24(21)30/h1,5-17H,2-3H3/q+1
InChIKeyYUBKVFMZAYONFO-UHFFFAOYSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.73
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'}

Analyze 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-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-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017540
2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050915
2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051047
2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017308
2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169051382
2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051027
2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169050909
2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017699
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017826
2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017446
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050993

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169050679) is 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is C#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is YUBKVFMZAYONFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FO2S/c1-4-26(3,22-13-6-7-14-23(22)27)29-25(28)19-10-9-11-20(16-19)30-17-18(2)21-12-5-8-15-24(21)30/h1,5-17H,2-3H3/q+1.
What are the key properties of 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 415.51 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169050679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).