1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one

C30H48O2S — CID 159184675

IUPAC1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)c1csc2ccc(OCC)cc12
InChIInChI=1S/C30H48O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(31)28-25-33-30-23-22-26(32-4-2)24-27(28)30/h22-25H,3-21H2,1-2H3
InChIKeyKNIIUDJBDSHUHA-UHFFFAOYSA-N
MW472.78 g/mol
LogP10.52
Rot. Bonds21

About 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one

1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one (PubChem CID 159184675) has the molecular formula C30H48O2S and a molecular weight of 472.78 g/mol. Its IUPAC name is 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one.

Molecular Properties

Compound Name1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one
PubChem CID159184675
Molecular FormulaC30H48O2S
Molecular Weight472.78 g/mol
Exact Mass472.34
IUPAC Name1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)c1csc2ccc(OCC)cc12
InChIInChI=1S/C30H48O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(31)28-25-33-30-23-22-26(32-4-2)24-27(28)30/h22-25H,3-21H2,1-2H3
InChIKeyKNIIUDJBDSHUHA-UHFFFAOYSA-N
XLogP10.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one?
The IUPAC name of 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one (CID 159184675) is 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one.
What is the SMILES notation for 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one?
The canonical SMILES for 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one is CCCCCCCCCCCCCCCCCCCC(=O)c1csc2ccc(OCC)cc12.
What is the InChIKey of 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one?
The InChIKey is KNIIUDJBDSHUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(31)28-25-33-30-23-22-26(32-4-2)24-27(28)30/h22-25H,3-21H2,1-2H3.
What are the key properties of 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one?
1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one has a molecular weight of 472.78 g/mol, XLogP of 10.52, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one is sourced from PubChem (CID 159184675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).