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

C23H26N6O2S2 — CID 16586670

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

2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16586670) has the molecular formula C23H26N6O2S2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 16586670
• Molecular Formula: C23H26N6O2S2
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.16
• IUPAC Name: 2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1CCN(c2nnc(SC(C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)n2C2CC2)CC1
• InChI: InChI=1S/C23H26N6O2S2/c1-13-7-9-28(10-8-13)22-26-27-23(29(22)15-5-6-15)33-14(2)19-24-20(30)18-16(12-32-21(18)25-19)17-4-3-11-31-17/h3-4,11-15H,5-10H2,1-2H3,(H,24,25,30)
• InChIKey: UZLUVWOECBQZSM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 16586670) is 2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is CC1CCN(c2nnc(SC(C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)n2C2CC2)CC1.

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

The InChIKey is UZLUVWOECBQZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S2/c1-13-7-9-28(10-8-13)22-26-27-23(29(22)15-5-6-15)33-14(2)19-24-20(30)18-16(12-32-21(18)25-19)17-4-3-11-31-17/h3-4,11-15H,5-10H2,1-2H3,(H,24,25,30).

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

2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 482.64 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16586670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).