2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

C25H22N4O2S2 — CID 2906582

About 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2906582) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 2906582
• Molecular Formula: C25H22N4O2S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.12
• IUPAC Name: 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: Nc1nc(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C25H22N4O2S2/c26-21-20-15-8-1-2-11-18(15)33-22(20)28-25(27-21)32-13-5-12-29-23(30)16-9-3-6-14-7-4-10-17(19(14)16)24(29)31/h3-4,6-7,9-10H,1-2,5,8,11-13H2,(H2,26,27,28)
• InChIKey: UNHIOUMKPPUZLB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione (CID 2906582) is 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione is Nc1nc(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc2sc3c(c12)CCCC3.

What is the InChIKey of 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is UNHIOUMKPPUZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c26-21-20-15-8-1-2-11-18(15)33-22(20)28-25(27-21)32-13-5-12-29-23(30)16-9-3-6-14-7-4-10-17(19(14)16)24(29)31/h3-4,6-7,9-10H,1-2,5,8,11-13H2,(H2,26,27,28).

What are the key properties of 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione?

2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 474.61 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2906582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).