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

C29H33N3O2S — CID 126098639

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

(6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126098639) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126098639
• Molecular Formula: C29H33N3O2S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.23
• IUPAC Name: (6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1c(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1C
• InChI: InChI=1S/C29H33N3O2S/c1-18-23(21-10-6-7-11-24(21)32(18)5)17-31-28-26(27(33)30-16-20-9-8-14-34-20)22-13-12-19(29(2,3)4)15-25(22)35-28/h6-11,14,17,19H,12-13,15-16H2,1-5H3,(H,30,33)/t19-/m1/s1
• InChIKey: VDEPIKBNHIGFFR-LJQANCHMSA-N
• XLogP: 6.97
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	6.97
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-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126098639) is (6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)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-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1C.

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

The InChIKey is VDEPIKBNHIGFFR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-18-23(21-10-6-7-11-24(21)32(18)5)17-31-28-26(27(33)30-16-20-9-8-14-34-20)22-13-12-19(29(2,3)4)15-25(22)35-28/h6-11,14,17,19H,12-13,15-16H2,1-5H3,(H,30,33)/t19-/m1/s1.

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

(6R)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 6.97, 5 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-[(1,2-dimethylindol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126098639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).