3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

C26H23BrN2O5S — CID 59854641

About 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (PubChem CID 59854641) has the molecular formula C26H23BrN2O5S and a molecular weight of 555.45 g/mol. Its IUPAC name is 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.

Molecular Properties

• Compound Name: 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
• PubChem CID: 59854641
• Molecular Formula: C26H23BrN2O5S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.05
• IUPAC Name: 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
• SMILES: COc1cc(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC(Br)C4=O)cc(OC)c1OC
• InChI: InChI=1S/C26H23BrN2O5S/c1-32-18-11-15(12-19(33-2)22(18)34-3)24-28-25-20(16-9-10-17(27)21(30)23(16)35-25)26(31)29(24)13-14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3
• InChIKey: MHUXOOUHKVCLCH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 79.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?

The IUPAC name of 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (CID 59854641) is 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.

What is the SMILES notation for 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?

The canonical SMILES for 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is COc1cc(-c2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC(Br)C4=O)cc(OC)c1OC.

What is the InChIKey of 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?

The InChIKey is MHUXOOUHKVCLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O5S/c1-32-18-11-15(12-19(33-2)22(18)34-3)24-28-25-20(16-9-10-17(27)21(30)23(16)35-25)26(31)29(24)13-14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3.

What are the key properties of 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?

3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione has a molecular weight of 555.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is sourced from PubChem (CID 59854641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).