2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H27IN2O2S — CID 3625030

About 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3625030) has the molecular formula C22H27IN2O2S and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 3625030
• Molecular Formula: C22H27IN2O2S
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.08
• IUPAC Name: 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cc(I)cc(C)c2O)N3)C1
• InChI: InChI=1S/C22H27IN2O2S/c1-5-22(3,4)12-6-7-14-16(9-12)28-21-17(14)20(27)24-19(25-21)15-10-13(23)8-11(2)18(15)26/h8,10,12,19,25-26H,5-7,9H2,1-4H3,(H,24,27)
• InChIKey: NPMHNUBOKNYWFN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3625030) is 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cc(I)cc(C)c2O)N3)C1.

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

The InChIKey is NPMHNUBOKNYWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN2O2S/c1-5-22(3,4)12-6-7-14-16(9-12)28-21-17(14)20(27)24-19(25-21)15-10-13(23)8-11(2)18(15)26/h8,10,12,19,25-26H,5-7,9H2,1-4H3,(H,24,27).

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

2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 510.44 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3625030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).