5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H15FN4O2S2 — CID 135938658

About 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 135938658) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 135938658
• Molecular Formula: C22H15FN4O2S2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.06
• IUPAC Name: 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C[C@H](Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H15FN4O2S2/c1-11(18-24-16-5-3-2-4-14(16)19(28)25-18)31-22-26-20(29)17-15(10-30-21(17)27-22)12-6-8-13(23)9-7-12/h2-11H,1H3,(H,24,25,28)(H,26,27,29)/t11-/m0/s1
• InChIKey: XUQNNEGPWBJQAA-NSHDSACASA-N
• XLogP: 4.88
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 135938658) is 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@H](Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)c1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XUQNNEGPWBJQAA-NSHDSACASA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c1-11(18-24-16-5-3-2-4-14(16)19(28)25-18)31-22-26-20(29)17-15(10-30-21(17)27-22)12-6-8-13(23)9-7-12/h2-11H,1H3,(H,24,25,28)(H,26,27,29)/t11-/m0/s1.

What are the key properties of 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135938658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).