tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane

C41H52N4O6S — CID 167447841

About tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane

tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane (PubChem CID 167447841) has the molecular formula C41H52N4O6S and a molecular weight of 728.96 g/mol. Its IUPAC name is tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane
• PubChem CID: 167447841
• Molecular Formula: C41H52N4O6S
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.36
• IUPAC Name: tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane
• SMILES: CC.CN(C)C(=O)C1CN(c2ccc3c(c2)S(C)(C)c2cc(N4CC(C(=O)N(C)C)C4)ccc2C32OC(=O)c3ccc(C(=O)OC(C)(C)C)cc32)C1
• InChI: InChI=1S/C39H46N4O6S.C2H6/c1-38(2,3)48-36(46)23-10-13-28-31(16-23)39(49-37(28)47)29-14-11-26(42-19-24(20-42)34(44)40(4)5)17-32(29)50(8,9)33-18-27(12-15-30(33)39)43-21-25(22-43)35(45)41(6)7;1-2/h10-18,24-25H,19-22H2,1-9H3;1-2H3
• InChIKey: KOALRIKZWJXTIF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 99.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.96
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane?

The IUPAC name of tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane (CID 167447841) is tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane.

What is the SMILES notation for tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane?

The canonical SMILES for tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane is CC.CN(C)C(=O)C1CN(c2ccc3c(c2)S(C)(C)c2cc(N4CC(C(=O)N(C)C)C4)ccc2C32OC(=O)c3ccc(C(=O)OC(C)(C)C)cc32)C1.

What is the InChIKey of tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane?

The InChIKey is KOALRIKZWJXTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O6S.C2H6/c1-38(2,3)48-36(46)23-10-13-28-31(16-23)39(49-37(28)47)29-14-11-26(42-19-24(20-42)34(44)40(4)5)17-32(29)50(8,9)33-18-27(12-15-30(33)39)43-21-25(22-43)35(45)41(6)7;1-2/h10-18,24-25H,19-22H2,1-9H3;1-2H3.

What are the key properties of tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane?

tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane has a molecular weight of 728.96 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3',6'-bis[3-(dimethylcarbamoyl)azetidin-1-yl]-10',10'-dimethyl-1-oxospiro[2-benzofuran-3,9'-thioxanthene]-5-carboxylate;ethane is sourced from PubChem (CID 167447841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).