4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide

C31H26F2N4O3S2 — CID 89033199

About 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide

4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide (PubChem CID 89033199) has the molecular formula C31H26F2N4O3S2 and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide
• PubChem CID: 89033199
• Molecular Formula: C31H26F2N4O3S2
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.14
• IUPAC Name: 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(C2Cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3S2)cc1
• InChI: InChI=1S/C31H26F2N4O3S2/c1-37(2)30(39)20-7-5-19(6-8-20)27-17-24-29(42-27)26(13-14-34-24)40-25-12-11-22(16-23(25)33)35-31(41)36-28(38)15-18-3-9-21(32)10-4-18/h3-14,16,27H,15,17H2,1-2H3,(H2,35,36,38,41)
• InChIKey: WRDNTOKABAZSIB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide (CID 89033199) is 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2Cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3S2)cc1.

What is the InChIKey of 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide?

The InChIKey is WRDNTOKABAZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O3S2/c1-37(2)30(39)20-7-5-19(6-8-20)27-17-24-29(42-27)26(13-14-34-24)40-25-12-11-22(16-23(25)33)35-31(41)36-28(38)15-18-3-9-21(32)10-4-18/h3-14,16,27H,15,17H2,1-2H3,(H2,35,36,38,41).

What are the key properties of 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide?

4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 604.70 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2,3-dihydrothieno[3,2-b]pyridin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 89033199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).