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

C18H18I2N2O2S — CID 3472521

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

2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3472521) has the molecular formula C18H18I2N2O2S and a molecular weight of 580.23 g/mol. Its IUPAC name is 2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 3472521
• Molecular Formula: C18H18I2N2O2S
• Molecular Weight: 580.23 g/mol
• Exact Mass: 579.92
• IUPAC Name: 2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1c(I)cc(I)cc1C1NC(=O)c2c(sc3c2CCC(C)C3)N1
• InChI: InChI=1S/C18H18I2N2O2S/c1-8-3-4-10-13(5-8)25-18-14(10)17(23)21-16(22-18)11-6-9(19)7-12(20)15(11)24-2/h6-8,16,22H,3-5H2,1-2H3,(H,21,23)
• InChIKey: IKDMXHJNFYBXLQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.23
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3472521) is 2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1c(I)cc(I)cc1C1NC(=O)c2c(sc3c2CCC(C)C3)N1.

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

The InChIKey is IKDMXHJNFYBXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18I2N2O2S/c1-8-3-4-10-13(5-8)25-18-14(10)17(23)21-16(22-18)11-6-9(19)7-12(20)15(11)24-2/h6-8,16,22H,3-5H2,1-2H3,(H,21,23).

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

2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 580.23 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3472521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).