3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane

C80H78N2O14S4 — CID 157384325

IUPAC3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane
SMILESC.C.CCCCOc1ccc2c(c1)Oc1cc(OCC3=C(C)N4C(=O)C(CC(=O)Cc5cccs5)C4SC3)ccc1C21OC(=O)c2ccccc21.CCCCOc1ccc2c(c1)Oc1cc(OCC3=CSC4C(CC(=O)Cc5cccs5)C(=O)N4C3C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C39H35NO7S2.2CH4/c2*1-3-4-15-44-26-11-13-32-34(19-26)46-35-20-27(12-14-33(35)39(32)31-10-6-5-9-29(31)38(43)47-39)45-21-24-22-49-37-30(36(42)40(37)23(24)2)18-25(41)17-28-8-7-16-48-28;;/h5-14,16,19-20,30,37H,3-4,15,17-18,21-22H2,1-2H3;5-14,16,19-20,22-23,30,37H,3-4,15,17-18,21H2,1-2H3;2*1H4
InChIKeyBLGFBJVDCCVEQM-UHFFFAOYSA-N
MW1419.77 g/mol
LogP17.03
Rot. Bonds22

About 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane

3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane (PubChem CID 157384325) has the molecular formula C80H78N2O14S4 and a molecular weight of 1419.77 g/mol. Its IUPAC name is 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane.

Molecular Properties

Compound Name3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane
PubChem CID157384325
Molecular FormulaC80H78N2O14S4
Molecular Weight1419.77 g/mol
Exact Mass1418.43
IUPAC Name3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane
SMILESC.C.CCCCOc1ccc2c(c1)Oc1cc(OCC3=C(C)N4C(=O)C(CC(=O)Cc5cccs5)C4SC3)ccc1C21OC(=O)c2ccccc21.CCCCOc1ccc2c(c1)Oc1cc(OCC3=CSC4C(CC(=O)Cc5cccs5)C(=O)N4C3C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C39H35NO7S2.2CH4/c2*1-3-4-15-44-26-11-13-32-34(19-26)46-35-20-27(12-14-33(35)39(32)31-10-6-5-9-29(31)38(43)47-39)45-21-24-22-49-37-30(36(42)40(37)23(24)2)18-25(41)17-28-8-7-16-48-28;;/h5-14,16,19-20,30,37H,3-4,15,17-18,21-22H2,1-2H3;5-14,16,19-20,22-23,30,37H,3-4,15,17-18,21H2,1-2H3;2*1H4
InChIKeyBLGFBJVDCCVEQM-UHFFFAOYSA-N
XLogP17.03
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.77
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane?
The IUPAC name of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane (CID 157384325) is 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane.
What is the SMILES notation for 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane?
The canonical SMILES for 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane is C.C.CCCCOc1ccc2c(c1)Oc1cc(OCC3=C(C)N4C(=O)C(CC(=O)Cc5cccs5)C4SC3)ccc1C21OC(=O)c2ccccc21.CCCCOc1ccc2c(c1)Oc1cc(OCC3=CSC4C(CC(=O)Cc5cccs5)C(=O)N4C3C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane?
The InChIKey is BLGFBJVDCCVEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H35NO7S2.2CH4/c2*1-3-4-15-44-26-11-13-32-34(19-26)46-35-20-27(12-14-33(35)39(32)31-10-6-5-9-29(31)38(43)47-39)45-21-24-22-49-37-30(36(42)40(37)23(24)2)18-25(41)17-28-8-7-16-48-28;;/h5-14,16,19-20,30,37H,3-4,15,17-18,21-22H2,1-2H3;5-14,16,19-20,22-23,30,37H,3-4,15,17-18,21H2,1-2H3;2*1H4.
What are the key properties of 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane?
3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane has a molecular weight of 1419.77 g/mol, XLogP of 17.03, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-2-methyl-7-(2-oxo-3-thiophen-2-ylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one;methane is sourced from PubChem (CID 157384325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).