ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate

C33H40N2O9S — CID 54348566

About ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate

ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate (PubChem CID 54348566) has the molecular formula C33H40N2O9S and a molecular weight of 640.76 g/mol. Its IUPAC name is ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate
• PubChem CID: 54348566
• Molecular Formula: C33H40N2O9S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.25
• IUPAC Name: ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=S)Oc2c(CC=C(C)CCC(=O)OCCN3CCOCC3)c(OC)c(C)c3c2C(=O)OC3)cc1
• InChI: InChI=1S/C33H40N2O9S/c1-5-41-31(37)23-8-10-24(11-9-23)34-33(45)44-30-25(29(39-4)22(3)26-20-43-32(38)28(26)30)12-6-21(2)7-13-27(36)42-19-16-35-14-17-40-18-15-35/h6,8-11H,5,7,12-20H2,1-4H3,(H,34,45)
• InChIKey: UEAUUEPXNZHXHD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate?

The IUPAC name of ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate (CID 54348566) is ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate.

What is the SMILES notation for ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate?

The canonical SMILES for ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Oc2c(CC=C(C)CCC(=O)OCCN3CCOCC3)c(OC)c(C)c3c2C(=O)OC3)cc1.

What is the InChIKey of ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate?

The InChIKey is UEAUUEPXNZHXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O9S/c1-5-41-31(37)23-8-10-24(11-9-23)34-33(45)44-30-25(29(39-4)22(3)26-20-43-32(38)28(26)30)12-6-21(2)7-13-27(36)42-19-16-35-14-17-40-18-15-35/h6,8-11H,5,7,12-20H2,1-4H3,(H,34,45).

What are the key properties of ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate?

ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate has a molecular weight of 640.76 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbothioylamino]benzoate is sourced from PubChem (CID 54348566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).