2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H16Br2N2O3S — CID 4770769

About 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4770769) has the molecular formula C17H16Br2N2O3S and a molecular weight of 488.20 g/mol. Its IUPAC name is 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 4770769
• Molecular Formula: C17H16Br2N2O3S
• Molecular Weight: 488.20 g/mol
• Exact Mass: 485.92
• IUPAC Name: 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cc(Br)c(Br)c(C2NC(=O)c3c(sc4c3CCCC4)N2)c1O
• InChI: InChI=1S/C17H16Br2N2O3S/c1-24-9-6-8(18)13(19)12(14(9)22)15-20-16(23)11-7-4-2-3-5-10(7)25-17(11)21-15/h6,15,21-22H,2-5H2,1H3,(H,20,23)
• InChIKey: ZGADXOJGHNOIDH-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.20
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4770769) is 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(Br)c(Br)c(C2NC(=O)c3c(sc4c3CCCC4)N2)c1O.

What is the InChIKey of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZGADXOJGHNOIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O3S/c1-24-9-6-8(18)13(19)12(14(9)22)15-20-16(23)11-7-4-2-3-5-10(7)25-17(11)21-15/h6,15,21-22H,2-5H2,1H3,(H,20,23).

What are the key properties of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 488.20 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4770769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).