4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide

C26H19FN4O2S2 — CID 73296562

About 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide

4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide (PubChem CID 73296562) has the molecular formula C26H19FN4O2S2 and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide
• PubChem CID: 73296562
• Molecular Formula: C26H19FN4O2S2
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.09
• IUPAC Name: 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide
• SMILES: CN1Cc2cc(-c3ccc(-c4cncc(NC(=S)NC(=O)c5ccc(F)cc5)c4)s3)ccc2C1=O
• InChI: InChI=1S/C26H19FN4O2S2/c1-31-14-18-10-16(4-7-21(18)25(31)33)22-8-9-23(35-22)17-11-20(13-28-12-17)29-26(34)30-24(32)15-2-5-19(27)6-3-15/h2-13H,14H2,1H3,(H2,29,30,32,34)
• InChIKey: WNKZDXNLUCNADQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide?

The IUPAC name of 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide (CID 73296562) is 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide?

The canonical SMILES for 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide is CN1Cc2cc(-c3ccc(-c4cncc(NC(=S)NC(=O)c5ccc(F)cc5)c4)s3)ccc2C1=O.

What is the InChIKey of 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide?

The InChIKey is WNKZDXNLUCNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2S2/c1-31-14-18-10-16(4-7-21(18)25(31)33)22-8-9-23(35-22)17-11-20(13-28-12-17)29-26(34)30-24(32)15-2-5-19(27)6-3-15/h2-13H,14H2,1H3,(H2,29,30,32,34).

What are the key properties of 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide?

4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide has a molecular weight of 502.60 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide is sourced from PubChem (CID 73296562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).