8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide

C40H38F2N8O4S2 — CID 160665706

About 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide

8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide (PubChem CID 160665706) has the molecular formula C40H38F2N8O4S2 and a molecular weight of 796.93 g/mol. Its IUPAC name is 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide.

Molecular Properties

• Compound Name: 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
• PubChem CID: 160665706
• Molecular Formula: C40H38F2N8O4S2
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.24
• IUPAC Name: 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
• SMILES: Fc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2.O=S1(=O)CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C20H19FN4O3S.C20H19FN4OS/c21-17-2-3-18-15(5-8-28-18)14(17)1-4-19-22-11-16(20-24-23-12-25(19)20)13-6-9-29(26,27)10-7-13;21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20/h2-3,6,11-12H,1,4-5,7-10H2;2-3,6,11-12H,1,4-5,7-10H2
• InChIKey: RMGQDPAFOLKMCR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 138.76 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?

The IUPAC name of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide (CID 160665706) is 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide.

What is the SMILES notation for 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?

The canonical SMILES for 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide is Fc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2.O=S1(=O)CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?

The InChIKey is RMGQDPAFOLKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S.C20H19FN4OS/c21-17-2-3-18-15(5-8-28-18)14(17)1-4-19-22-11-16(20-24-23-12-25(19)20)13-6-9-29(26,27)10-7-13;21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20/h2-3,6,11-12H,1,4-5,7-10H2;2-3,6,11-12H,1,4-5,7-10H2.

What are the key properties of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?

8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide has a molecular weight of 796.93 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide is sourced from PubChem (CID 160665706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).