3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C30H30N6O2S2 — CID 176674613

About 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674613) has the molecular formula C30H30N6O2S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674613
• Molecular Formula: C30H30N6O2S2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.19
• IUPAC Name: 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4CCN(c5ncnc6scc(-c7ccccc7)c56)CC4)cc3C2S)C(=O)N1
• InChI: InChI=1S/C30H30N6O2S2/c37-25-9-8-24(28(38)33-25)36-16-21-7-6-19(14-22(21)30(36)39)15-34-10-12-35(13-11-34)27-26-23(20-4-2-1-3-5-20)17-40-29(26)32-18-31-27/h1-7,14,17-18,24,30,39H,8-13,15-16H2,(H,33,37,38)
• InChIKey: QRFDZZUAGVNOCU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 81.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674613) is 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCN(c5ncnc6scc(-c7ccccc7)c56)CC4)cc3C2S)C(=O)N1.

What is the InChIKey of 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QRFDZZUAGVNOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S2/c37-25-9-8-24(28(38)33-25)36-16-21-7-6-19(14-22(21)30(36)39)15-34-10-12-35(13-11-34)27-26-23(20-4-2-1-3-5-20)17-40-29(26)32-18-31-27/h1-7,14,17-18,24,30,39H,8-13,15-16H2,(H,33,37,38).

What are the key properties of 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 570.74 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).