S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate

C34H31N3O5S — CID 102353647

About S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate

S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate (PubChem CID 102353647) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate.

Molecular Properties

• Compound Name: S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate
• PubChem CID: 102353647
• Molecular Formula: C34H31N3O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.20
• IUPAC Name: S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate
• SMILES: CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCC(=O)SCc3ccccc3)ccc21
• InChI: InChI=1S/C34H31N3O5S/c1-36(2)23-11-14-27-29(17-23)41-30-18-24(37(3)4)12-15-28(30)34(27)26-13-10-22(16-25(26)33(40)42-34)32(39)35-19-31(38)43-20-21-8-6-5-7-9-21/h5-18H,19-20H2,1-4H3,(H,35,39)
• InChIKey: VHEGOGLNQNQVMM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate?

The IUPAC name of S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate (CID 102353647) is S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate.

What is the SMILES notation for S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate?

The canonical SMILES for S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCC(=O)SCc3ccccc3)ccc21.

What is the InChIKey of S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate?

The InChIKey is VHEGOGLNQNQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-36(2)23-11-14-27-29(17-23)41-30-18-24(37(3)4)12-15-28(30)34(27)26-13-10-22(16-25(26)33(40)42-34)32(39)35-19-31(38)43-20-21-8-6-5-7-9-21/h5-18H,19-20H2,1-4H3,(H,35,39).

What are the key properties of S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate?

S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate has a molecular weight of 593.71 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate is sourced from PubChem (CID 102353647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).