N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C22H18F2N4O2S2 — CID 21081483

About N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081483) has the molecular formula C22H18F2N4O2S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 21081483
• Molecular Formula: C22H18F2N4O2S2
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.08
• IUPAC Name: N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• SMILES: CC1=CSC2N=CN=C(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)C12
• InChI: InChI=1S/C22H18F2N4O2S2/c1-12-10-32-21-19(12)20(25-11-26-21)30-17-7-6-15(9-16(17)24)27-22(31)28-18(29)8-13-2-4-14(23)5-3-13/h2-7,9-11,19,21H,8H2,1H3,(H2,27,28,29,31)
• InChIKey: QXNWNQCSAFDKFY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	4.43
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 N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 21081483) is N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is CC1=CSC2N=CN=C(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)C12.

What is the InChIKey of N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is QXNWNQCSAFDKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S2/c1-12-10-32-21-19(12)20(25-11-26-21)30-17-7-6-15(9-16(17)24)27-22(31)28-18(29)8-13-2-4-14(23)5-3-13/h2-7,9-11,19,21H,8H2,1H3,(H2,27,28,29,31).

What are the key properties of N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 472.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).