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

C25H22N4O2S2 — CID 126105562

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

N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126105562) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126105562
• Molecular Formula: C25H22N4O2S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.12
• IUPAC Name: N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(N=Cc3ccc(Sc4ncccn4)o3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C25H22N4O2S2/c1-16-7-9-17(10-8-16)29-23(30)22-19-5-2-3-6-20(19)32-24(22)28-15-18-11-12-21(31-18)33-25-26-13-4-14-27-25/h4,7-15H,2-3,5-6H2,1H3,(H,29,30)
• InChIKey: QXONAWQGCUKRTR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 80.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	6.47
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 N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126105562) is N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(N=Cc3ccc(Sc4ncccn4)o3)sc3c2CCCC3)cc1.

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

The InChIKey is QXONAWQGCUKRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-16-7-9-17(10-8-16)29-23(30)22-19-5-2-3-6-20(19)32-24(22)28-15-18-11-12-21(31-18)33-25-26-13-4-14-27-25/h4,7-15H,2-3,5-6H2,1H3,(H,29,30).

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

N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126105562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).