3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one

C26H26N2O2S — CID 68648666

IUPAC3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(SC(=O)c3ccccc31)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C26H26N2O2S/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3
InChIKeyPPISBQPOUNBJLR-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.45
Rot. Bonds4

About 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one

3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one (PubChem CID 68648666) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one
PubChem CID68648666
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(SC(=O)c3ccccc31)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C26H26N2O2S/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3
InChIKeyPPISBQPOUNBJLR-UHFFFAOYSA-N
XLogP6.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.45
H-Bond Donors ≤ 52
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'}

Analyze 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one (CID 68648666) is 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(SC(=O)c3ccccc31)c1cc(C)c(NCC)cc1O2.
What is the InChIKey of 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one?
The InChIKey is PPISBQPOUNBJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3.
What are the key properties of 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one?
3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one has a molecular weight of 430.57 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzothiophene-3,9'-xanthene]-1-one is sourced from PubChem (CID 68648666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).