(6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C23H28BrN3OS — CID 126090397

About (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126090397) has the molecular formula C23H28BrN3OS and a molecular weight of 474.47 g/mol. Its IUPAC name is (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126090397
• Molecular Formula: C23H28BrN3OS
• Molecular Weight: 474.47 g/mol
• Exact Mass: 473.11
• IUPAC Name: (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc(Br)c(N4CCCCC4)o3)c2C#N)C1
• InChI: InChI=1S/C23H28BrN3OS/c1-23(2,3)15-7-8-17-18(13-25)21(29-20(17)11-15)26-14-16-12-19(24)22(28-16)27-9-5-4-6-10-27/h12,14-15H,4-11H2,1-3H3/t15-/m1/s1
• InChIKey: MAWIKDNFYVFXBK-OAHLLOKOSA-N
• XLogP: 6.87
• TPSA: 52.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
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-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126090397) is (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc(Br)c(N4CCCCC4)o3)c2C#N)C1.

What is the InChIKey of (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is MAWIKDNFYVFXBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28BrN3OS/c1-23(2,3)15-7-8-17-18(13-25)21(29-20(17)11-15)26-14-16-12-19(24)22(28-16)27-9-5-4-6-10-27/h12,14-15H,4-11H2,1-3H3/t15-/m1/s1.

What are the key properties of (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 474.47 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126090397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).