(6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H30I2N2O3S — CID 126094146

About (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126094146) has the molecular formula C27H30I2N2O3S and a molecular weight of 716.42 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126094146
• Molecular Formula: C27H30I2N2O3S
• Molecular Weight: 716.42 g/mol
• Exact Mass: 716.01
• IUPAC Name: (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1c(I)cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1I
• InChI: InChI=1S/C27H30I2N2O3S/c1-5-33-24-20(28)11-16(12-21(24)29)14-31-26-23(25(32)30-15-18-7-6-10-34-18)19-9-8-17(27(2,3)4)13-22(19)35-26/h6-7,10-12,14,17H,5,8-9,13,15H2,1-4H3,(H,30,32)/t17-/m1/s1
• InChIKey: ZQCGFTMJVOLMKE-QGZVFWFLSA-N
• XLogP: 7.78
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.42
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126094146) is (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1c(I)cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1I.

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

The InChIKey is ZQCGFTMJVOLMKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30I2N2O3S/c1-5-33-24-20(28)11-16(12-21(24)29)14-31-26-23(25(32)30-15-18-7-6-10-34-18)19-9-8-17(27(2,3)4)13-22(19)35-26/h6-7,10-12,14,17H,5,8-9,13,15H2,1-4H3,(H,30,32)/t17-/m1/s1.

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

(6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 716.42 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126094146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).