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

C34H35N3O2S — CID 126082718

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

(6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126082718) has the molecular formula C34H35N3O2S and a molecular weight of 549.74 g/mol. Its IUPAC name is (6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126082718
• Molecular Formula: C34H35N3O2S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.24
• IUPAC Name: (6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4ccccc4)c4ccccc34)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C34H35N3O2S/c1-34(2,3)25-15-16-28-30(18-25)40-33(31(28)32(38)35-20-26-12-9-17-39-26)36-19-24-22-37(21-23-10-5-4-6-11-23)29-14-8-7-13-27(24)29/h4-14,17,19,22,25H,15-16,18,20-21H2,1-3H3,(H,35,38)/t25-/m1/s1
• InChIKey: AQJHWYAZZRJIOO-RUZDIDTESA-N
• XLogP: 8.18
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	8.18
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)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126082718) is (6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4ccccc4)c4ccccc34)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is AQJHWYAZZRJIOO-RUZDIDTESA-N. The full InChI is InChI=1S/C34H35N3O2S/c1-34(2,3)25-15-16-28-30(18-25)40-33(31(28)32(38)35-20-26-12-9-17-39-26)36-19-24-22-37(21-23-10-5-4-6-11-23)29-14-8-7-13-27(24)29/h4-14,17,19,22,25H,15-16,18,20-21H2,1-3H3,(H,35,38)/t25-/m1/s1.

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

(6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126082718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).