3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one

C28H30N2O2S — CID 15131521

IUPAC3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21SC(=O)c2ccccc21
InChIInChI=1S/C28H30N2O2S/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3
InChIKeyAAQKETQXOGXQRO-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.66
Rot. Bonds6

About 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one (PubChem CID 15131521) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one
PubChem CID15131521
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21SC(=O)c2ccccc21
InChIInChI=1S/C28H30N2O2S/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3
InChIKeyAAQKETQXOGXQRO-UHFFFAOYSA-N
XLogP6.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one (CID 15131521) is 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21SC(=O)c2ccccc21.
What is the InChIKey of 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one?
The InChIKey is AAQKETQXOGXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3.
What are the key properties of 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one has a molecular weight of 458.63 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)spiro[2-benzothiophene-3,9'-xanthene]-1-one is sourced from PubChem (CID 15131521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).