5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C18H12N4O2S3 — CID 46661869

About 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46661869) has the molecular formula C18H12N4O2S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 46661869
• Molecular Formula: C18H12N4O2S3
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.01
• IUPAC Name: 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(Sc1ncnc2ccsc12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
• InChI: InChI=1S/C18H12N4O2S3/c1-9(27-18-14-11(4-6-25-14)19-8-20-18)15-21-16(23)13-10(7-26-17(13)22-15)12-3-2-5-24-12/h2-9H,1H3,(H,21,22,23)
• InChIKey: KAONGVVKDDRMFY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46661869) is 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(Sc1ncnc2ccsc12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.

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

The InChIKey is KAONGVVKDDRMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S3/c1-9(27-18-14-11(4-6-25-14)19-8-20-18)15-21-16(23)13-10(7-26-17(13)22-15)12-3-2-5-24-12/h2-9H,1H3,(H,21,22,23).

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

5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 412.52 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46661869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).