2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C27H27N3O3S2 — CID 26345939

About 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 26345939) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 26345939
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1)N1CCSCC1
• InChI: InChI=1S/C27H27N3O3S2/c31-25(28-11-13-34-14-12-28)19-6-4-10-29(16-19)22-8-3-7-21-24(22)27(33)30(26(21)32)17-20-15-18-5-1-2-9-23(18)35-20/h1-3,5,7-9,15,19H,4,6,10-14,16-17H2/t19-/m0/s1
• InChIKey: JLLDSKDKYAMZDO-IBGZPJMESA-N
• XLogP: 4.49
• TPSA: 60.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 26345939) is 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione is O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1)N1CCSCC1.

What is the InChIKey of 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is JLLDSKDKYAMZDO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27N3O3S2/c31-25(28-11-13-34-14-12-28)19-6-4-10-29(16-19)22-8-3-7-21-24(22)27(33)30(26(21)32)17-20-15-18-5-1-2-9-23(18)35-20/h1-3,5,7-9,15,19H,4,6,10-14,16-17H2/t19-/m0/s1.

What are the key properties of 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 505.67 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 26345939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).