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

C29H36N2O3S — CID 126093398

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126093398) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126093398
• Molecular Formula: C29H36N2O3S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.24
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)COc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1
• InChI: InChI=1S/C29H36N2O3S/c1-19(2)18-34-22-11-8-20(9-12-22)16-31-28-26(27(32)30-17-23-7-6-14-33-23)24-13-10-21(29(3,4)5)15-25(24)35-28/h6-9,11-12,14,16,19,21H,10,13,15,17-18H2,1-5H3,(H,30,32)/t21-/m1/s1
• InChIKey: FUEUMPLVXJRXCM-OAQYLSRUSA-N
• XLogP: 7.21
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126093398) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)COc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc1.

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

The InChIKey is FUEUMPLVXJRXCM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-19(2)18-34-22-11-8-20(9-12-22)16-31-28-26(27(32)30-17-23-7-6-14-33-23)24-13-10-21(29(3,4)5)15-25(24)35-28/h6-9,11-12,14,16,19,21H,10,13,15,17-18H2,1-5H3,(H,30,32)/t21-/m1/s1.

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 492.69 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126093398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).