4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one

C20H26O3S — CID 68947763

IUPAC4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2sc(C(=O)C(C)(C)C)c(CC(C)(C)C(C)=O)c2c1
InChIInChI=1S/C20H26O3S/c1-12(21)20(5,6)11-15-14-10-13(23-7)8-9-16(14)24-17(15)18(22)19(2,3)4/h8-10H,11H2,1-7H3
InChIKeyXCXPUZHHPFNCEH-UHFFFAOYSA-N
MW346.49 g/mol
LogP5.30
Rot. Bonds5

About 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one

4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 68947763) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one
PubChem CID68947763
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2sc(C(=O)C(C)(C)C)c(CC(C)(C)C(C)=O)c2c1
InChIInChI=1S/C20H26O3S/c1-12(21)20(5,6)11-15-14-10-13(23-7)8-9-16(14)24-17(15)18(22)19(2,3)4/h8-10H,11H2,1-7H3
InChIKeyXCXPUZHHPFNCEH-UHFFFAOYSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one (CID 68947763) is 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one is COc1ccc2sc(C(=O)C(C)(C)C)c(CC(C)(C)C(C)=O)c2c1.
What is the InChIKey of 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one?
The InChIKey is XCXPUZHHPFNCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-12(21)20(5,6)11-15-14-10-13(23-7)8-9-16(14)24-17(15)18(22)19(2,3)4/h8-10H,11H2,1-7H3.
What are the key properties of 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one?
4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 346.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzothiophen-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 68947763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).