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

C31H29N5O2S2 — CID 176674681

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

3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674681) has the molecular formula C31H29N5O2S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674681
• Molecular Formula: C31H29N5O2S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.18
• IUPAC Name: 3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CN4CC=C(c5ncnc6scc(-c7ccccc7)c56)CC4)ccc3C2S)C(=O)N1
• InChI: InChI=1S/C31H29N5O2S2/c37-26-9-8-25(29(38)34-26)36-16-22-14-19(6-7-23(22)31(36)39)15-35-12-10-21(11-13-35)28-27-24(20-4-2-1-3-5-20)17-40-30(27)33-18-32-28/h1-7,10,14,17-18,25,31,39H,8-9,11-13,15-16H2,(H,34,37,38)
• InChIKey: UAPUQSBPDFUXNS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674681) is 3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CC=C(c5ncnc6scc(-c7ccccc7)c56)CC4)ccc3C2S)C(=O)N1.

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

The InChIKey is UAPUQSBPDFUXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S2/c37-26-9-8-25(29(38)34-26)36-16-22-14-19(6-7-23(22)31(36)39)15-35-12-10-21(11-13-35)28-27-24(20-4-2-1-3-5-20)17-40-30(27)33-18-32-28/h1-7,10,14,17-18,25,31,39H,8-9,11-13,15-16H2,(H,34,37,38).

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

3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 567.74 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).