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

C22H21BrN4OS2 — CID 126110387

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

(6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126110387) has the molecular formula C22H21BrN4OS2 and a molecular weight of 501.48 g/mol. Its IUPAC name is (6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126110387
• Molecular Formula: C22H21BrN4OS2
• Molecular Weight: 501.48 g/mol
• Exact Mass: 500.03
• IUPAC Name: (6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-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(Sc4ncccn4)o3)c2C#N)C1
• InChI: InChI=1S/C22H21BrN4OS2/c1-22(2,3)13-5-6-15-16(11-24)19(29-18(15)9-13)27-12-14-10-17(23)20(28-14)30-21-25-7-4-8-26-21/h4,7-8,10,12-13H,5-6,9H2,1-3H3/t13-/m1/s1
• InChIKey: DAOQHQLJGVYFLP-CYBMUJFWSA-N
• XLogP: 6.82
• TPSA: 75.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126110387) is (6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-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-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-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(Sc4ncccn4)o3)c2C#N)C1.

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

The InChIKey is DAOQHQLJGVYFLP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21BrN4OS2/c1-22(2,3)13-5-6-15-16(11-24)19(29-18(15)9-13)27-12-14-10-17(23)20(28-14)30-21-25-7-4-8-26-21/h4,7-8,10,12-13H,5-6,9H2,1-3H3/t13-/m1/s1.

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

(6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 501.48 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126110387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).