4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine

C28H19N5O2S2 — CID 2425255

About 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine

4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 2425255) has the molecular formula C28H19N5O2S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine
• PubChem CID: 2425255
• Molecular Formula: C28H19N5O2S2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.10
• IUPAC Name: 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine
• SMILES: c1ccc(-c2csc3ncnc(Sc4nnc([C@H]5COc6ccccc6O5)n4-c4ccccc4)c23)cc1
• InChI: InChI=1S/C28H19N5O2S2/c1-3-9-18(10-4-1)20-16-36-26-24(20)27(30-17-29-26)37-28-32-31-25(33(28)19-11-5-2-6-12-19)23-15-34-21-13-7-8-14-22(21)35-23/h1-14,16-17,23H,15H2/t23-/m1/s1
• InChIKey: OZUGSCYLUQXVGH-HSZRJFAPSA-N
• XLogP: 6.60
• TPSA: 74.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine?

The IUPAC name of 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine (CID 2425255) is 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine is c1ccc(-c2csc3ncnc(Sc4nnc([C@H]5COc6ccccc6O5)n4-c4ccccc4)c23)cc1.

What is the InChIKey of 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine?

The InChIKey is OZUGSCYLUQXVGH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H19N5O2S2/c1-3-9-18(10-4-1)20-16-36-26-24(20)27(30-17-29-26)37-28-32-31-25(33(28)19-11-5-2-6-12-19)23-15-34-21-13-7-8-14-22(21)35-23/h1-14,16-17,23H,15H2/t23-/m1/s1.

What are the key properties of 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine?

4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 521.63 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2425255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).