2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H19BrN4O2S2 — CID 126099861

About 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126099861) has the molecular formula C24H19BrN4O2S2 and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126099861
• Molecular Formula: C24H19BrN4O2S2
• Molecular Weight: 539.48 g/mol
• Exact Mass: 538.01
• IUPAC Name: 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1ccccc1)c1c(N=Cc2cc(Br)c(Sc3ncccn3)o2)sc2c1CCCC2
• InChI: InChI=1S/C24H19BrN4O2S2/c25-18-13-16(31-23(18)33-24-26-11-6-12-27-24)14-28-22-20(17-9-4-5-10-19(17)32-22)21(30)29-15-7-2-1-3-8-15/h1-3,6-8,11-14H,4-5,9-10H2,(H,29,30)
• InChIKey: AEJSCFUUYISRMY-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 80.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126099861) is 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccccc1)c1c(N=Cc2cc(Br)c(Sc3ncccn3)o2)sc2c1CCCC2.

What is the InChIKey of 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AEJSCFUUYISRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O2S2/c25-18-13-16(31-23(18)33-24-26-11-6-12-27-24)14-28-22-20(17-9-4-5-10-19(17)32-22)21(30)29-15-7-2-1-3-8-15/h1-3,6-8,11-14H,4-5,9-10H2,(H,29,30).

What are the key properties of 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 539.48 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126099861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).