ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H33NO4S — CID 135648536

About ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135648536) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 135648536
• Molecular Formula: C28H33NO4S
• Molecular Weight: 479.64 g/mol
• Exact Mass: 479.21
• IUPAC Name: ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)sc2c1CCCC2
• InChI: InChI=1S/C28H33NO4S/c1-5-32-27(31)24-17-11-7-9-13-22(17)34-26(24)29-15-18-23-16-10-6-8-12-20(16)33-21(23)14-19(25(18)30)28(2,3)4/h14-15,30H,5-13H2,1-4H3/b29-15+
• InChIKey: SRIFLMADXBSYJW-WKULSOCRSA-N
• XLogP: 7.18
• TPSA: 72.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.64
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135648536) is ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SRIFLMADXBSYJW-WKULSOCRSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-5-32-27(31)24-17-11-7-9-13-22(17)34-26(24)29-15-18-23-16-10-6-8-12-20(16)33-21(23)14-19(25(18)30)28(2,3)4/h14-15,30H,5-13H2,1-4H3/b29-15+.

What are the key properties of ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 479.64 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135648536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).