[2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate

C23H18FN3O4S2 — CID 2544168

About [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate

[2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate (PubChem CID 2544168) has the molecular formula C23H18FN3O4S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate.

Molecular Properties

• Compound Name: [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate
• PubChem CID: 2544168
• Molecular Formula: C23H18FN3O4S2
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.07
• IUPAC Name: [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate
• SMILES: O=C(COC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H18FN3O4S2/c24-15-6-8-16(9-7-15)25-19(28)10-31-20(29)13-32-12-18-26-22(30)21-17(11-33-23(21)27-18)14-4-2-1-3-5-14/h1-9,11H,10,12-13H2,(H,25,28)(H,26,27,30)
• InChIKey: SKSUFONHJNVVLU-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate?

The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate (CID 2544168) is [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate.

What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate?

The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate is O=C(COC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(F)cc1.

What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate?

The InChIKey is SKSUFONHJNVVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S2/c24-15-6-8-16(9-7-15)25-19(28)10-31-20(29)13-32-12-18-26-22(30)21-17(11-33-23(21)27-18)14-4-2-1-3-5-14/h1-9,11H,10,12-13H2,(H,25,28)(H,26,27,30).

What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate?

[2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate has a molecular weight of 483.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 2544168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).