2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate

C25H23O2S+ — CID 169050568

IUPAC2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1ccc(-[s+]2ccc3ccccc32)cc1)C1C=C(C)CC1
InChIInChI=1S/C25H23O2S/c1-4-25(3,21-12-9-18(2)17-21)27-24(26)20-10-13-22(14-11-20)28-16-15-19-7-5-6-8-23(19)28/h1,5-8,10-11,13-17,21H,9,12H2,2-3H3/q+1
InChIKeyMGBBMCFCYKHGSB-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.48
Rot. Bonds4

About 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate

2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169050568) has the molecular formula C25H23O2S+ and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169050568
Molecular FormulaC25H23O2S+
Molecular Weight387.52 g/mol
Exact Mass387.14
IUPAC Name2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1ccc(-[s+]2ccc3ccccc32)cc1)C1C=C(C)CC1
InChIInChI=1S/C25H23O2S/c1-4-25(3,21-12-9-18(2)17-21)27-24(26)20-10-13-22(14-11-20)28-16-15-19-7-5-6-8-23(19)28/h1,5-8,10-11,13-17,21H,9,12H2,2-3H3/q+1
InChIKeyMGBBMCFCYKHGSB-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.48
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017446
2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051381
2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051053
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
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
CID 59427031
2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051047
2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050915
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-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
CID 154628440
(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate
CID 159654598

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate (CID 169050568) is 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate is C#CC(C)(OC(=O)c1ccc(-[s+]2ccc3ccccc32)cc1)C1C=C(C)CC1.
What is the InChIKey of 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is MGBBMCFCYKHGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O2S/c1-4-25(3,21-12-9-18(2)17-21)27-24(26)20-10-13-22(14-11-20)28-16-15-19-7-5-6-8-23(19)28/h1,5-8,10-11,13-17,21H,9,12H2,2-3H3/q+1.
What are the key properties of 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 387.52 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169050568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).