2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C23H21O3S+ — CID 169017308

IUPAC2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1c[s+](-c2cccc(C(=O)OC(C)(C)c3ccco3)c2)c2ccccc12
InChIInChI=1S/C23H21O3S/c1-16-15-27(20-11-5-4-10-19(16)20)18-9-6-8-17(14-18)22(24)26-23(2,3)21-12-7-13-25-21/h4-15H,1-3H3/q+1
InChIKeyJFQHQJXTZPZYQQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.57
Rot. Bonds4

About 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169017308) has the molecular formula C23H21O3S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169017308
Molecular FormulaC23H21O3S+
Molecular Weight377.49 g/mol
Exact Mass377.12
IUPAC Name2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1c[s+](-c2cccc(C(=O)OC(C)(C)c3ccco3)c2)c2ccccc12
InChIInChI=1S/C23H21O3S/c1-16-15-27(20-11-5-4-10-19(16)20)18-9-6-8-17(14-18)22(24)26-23(2,3)21-12-7-13-25-21/h4-15H,1-3H3/q+1
InChIKeyJFQHQJXTZPZYQQ-UHFFFAOYSA-N
XLogP6.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169017308) is 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is Cc1c[s+](-c2cccc(C(=O)OC(C)(C)c3ccco3)c2)c2ccccc12.
What is the InChIKey of 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is JFQHQJXTZPZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O3S/c1-16-15-27(20-11-5-4-10-19(16)20)18-9-6-8-17(14-18)22(24)26-23(2,3)21-12-7-13-25-21/h4-15H,1-3H3/q+1.
What are the key properties of 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 377.49 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169017308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).