4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate

C18H18O4S — CID 13392517

IUPAC4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate
SMILESCC(=O)OCCCCc1ccc2c(c1)C(=O)c1sccc1CO2
InChIInChI=1S/C18H18O4S/c1-12(19)21-8-3-2-4-13-5-6-16-15(10-13)17(20)18-14(11-22-16)7-9-23-18/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyUSJKIOXUUBFLLW-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.76
Rot. Bonds5

About 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate

4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate (PubChem CID 13392517) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate.

Molecular Properties

Compound Name4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate
PubChem CID13392517
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate
SMILESCC(=O)OCCCCc1ccc2c(c1)C(=O)c1sccc1CO2
InChIInChI=1S/C18H18O4S/c1-12(19)21-8-3-2-4-13-5-6-16-15(10-13)17(20)18-14(11-22-16)7-9-23-18/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyUSJKIOXUUBFLLW-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate?
The IUPAC name of 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate (CID 13392517) is 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate.
What is the SMILES notation for 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate?
The canonical SMILES for 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate is CC(=O)OCCCCc1ccc2c(c1)C(=O)c1sccc1CO2.
What is the InChIKey of 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate?
The InChIKey is USJKIOXUUBFLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-12(19)21-8-3-2-4-13-5-6-16-15(10-13)17(20)18-14(11-22-16)7-9-23-18/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate?
4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate has a molecular weight of 330.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl acetate is sourced from PubChem (CID 13392517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).