3-[6-[[4-(5-methylthieno[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

C26H27N5O2S2 — CID 176674479

About 3-[6-[[4-(5-methylthieno[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-[6-[[4-(5-methylthieno[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 176674479) has the molecular formula C26H27N5O2S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-[6-[[4-(5-methylthieno[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-[6-[[4-(5-methylthieno[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: 176674479
• Molecular Formula: C26H27N5O2S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.16
• IUPAC Name: 3-[6-[[4-(5-methylthieno[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: Cc1csc2ncnc(C3=CCN(Cc4ccc5c(c4)C(S)N(C4CCC(=O)NC4=O)C5)CC3)c12
• InChI: InChI=1S/C26H27N5O2S2/c1-15-13-35-25-22(15)23(27-14-28-25)17-6-8-30(9-7-17)11-16-2-3-18-12-31(26(34)19(18)10-16)20-4-5-21(32)29-24(20)33/h2-3,6,10,13-14,20,26,34H,4-5,7-9,11-12H2,1H3,(H,29,32,33)
• InChIKey: NEHJGANTEDMKRZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	3.84
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-[6-[[4-(5-methylthieno[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-[6-[[4-(5-methylthieno[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 176674479) is 3-[6-[[4-(5-methylthieno[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-[6-[[4-(5-methylthieno[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-[6-[[4-(5-methylthieno[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 Cc1csc2ncnc(C3=CCN(Cc4ccc5c(c4)C(S)N(C4CCC(=O)NC4=O)C5)CC3)c12.

What is the InChIKey of 3-[6-[[4-(5-methylthieno[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 NEHJGANTEDMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S2/c1-15-13-35-25-22(15)23(27-14-28-25)17-6-8-30(9-7-17)11-16-2-3-18-12-31(26(34)19(18)10-16)20-4-5-21(32)29-24(20)33/h2-3,6,10,13-14,20,26,34H,4-5,7-9,11-12H2,1H3,(H,29,32,33).

What are the key properties of 3-[6-[[4-(5-methylthieno[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-[6-[[4-(5-methylthieno[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 505.67 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-(5-methylthieno[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 176674479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).