5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H14N4O3S3 — CID 55477304

About 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55477304) has the molecular formula C16H14N4O3S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 55477304
• Molecular Formula: C16H14N4O3S3
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.02
• IUPAC Name: 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CSCc1nnc(SC(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)o1
• InChI: InChI=1S/C16H14N4O3S3/c1-8(26-16-20-19-11(23-16)7-24-2)13-17-14(21)12-9(6-25-15(12)18-13)10-4-3-5-22-10/h3-6,8H,7H2,1-2H3,(H,17,18,21)
• InChIKey: CGHHQGYCULJVTK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 55477304) is 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CSCc1nnc(SC(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)o1.

What is the InChIKey of 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is CGHHQGYCULJVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S3/c1-8(26-16-20-19-11(23-16)7-24-2)13-17-14(21)12-9(6-25-15(12)18-13)10-4-3-5-22-10/h3-6,8H,7H2,1-2H3,(H,17,18,21).

What are the key properties of 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 406.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55477304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).