2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H30N2O4S — CID 126084955

About 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084955) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126084955
• Molecular Formula: C26H30N2O4S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.19
• IUPAC Name: 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)C
• InChI: InChI=1S/C26H30N2O4S/c1-4-30-22-14-18(11-12-21(22)32-17(2)3)15-28-26-24(20-9-5-6-10-23(20)33-26)25(29)27-16-19-8-7-13-31-19/h7-8,11-15,17H,4-6,9-10,16H2,1-3H3,(H,27,29)
• InChIKey: IZBHMJSSLOULPF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	6.09
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 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084955) is 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)C.

What is the InChIKey of 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is IZBHMJSSLOULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-30-22-14-18(11-12-21(22)32-17(2)3)15-28-26-24(20-9-5-6-10-23(20)33-26)25(29)27-16-19-8-7-13-31-19/h7-8,11-15,17H,4-6,9-10,16H2,1-3H3,(H,27,29).

What are the key properties of 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).