6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one

C21H17FN2O3S2 — CID 6488789

About 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one

6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 6488789) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 6488789
• Molecular Formula: C21H17FN2O3S2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.07
• IUPAC Name: 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(F)cc3)nc2s1
• InChI: InChI=1S/C21H17FN2O3S2/c1-2-16-10-17-19(29-16)23-21(24(20(17)26)11-15-4-3-9-27-15)28-12-18(25)13-5-7-14(22)8-6-13/h3-10H,2,11-12H2,1H3
• InChIKey: IERLRIOPFJNVBU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 65.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one (CID 6488789) is 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(F)cc3)nc2s1.

What is the InChIKey of 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is IERLRIOPFJNVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-2-16-10-17-19(29-16)23-21(24(20(17)26)11-15-4-3-9-27-15)28-12-18(25)13-5-7-14(22)8-6-13/h3-10H,2,11-12H2,1H3.

What are the key properties of 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 428.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6488789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).