1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid

C28H36FIN6O5S2 — CID 145320009

About 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid

1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid (PubChem CID 145320009) has the molecular formula C28H36FIN6O5S2 and a molecular weight of 746.67 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid
• PubChem CID: 145320009
• Molecular Formula: C28H36FIN6O5S2
• Molecular Weight: 746.67 g/mol
• Exact Mass: 746.12
• IUPAC Name: 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid
• SMILES: CC(C)O.COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3nccn3)sc21.SI
• InChI: InChI=1S/C25H27FN6O4S.C3H8O.HIS/c1-15-20-22(34)31(16(2)21(33)29-11-4-5-12-29)25(35)30(24(20)37-23(15)32-27-9-10-28-32)13-8-17-14-18(26)6-7-19(17)36-3;1-3(2)4;1-2/h6-7,9-10,14,16H,4-5,8,11-13H2,1-3H3;3-4H,1-2H3;2H
• InChIKey: SCUNPQIMAYHRKS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 124.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid?

The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid (CID 145320009) is 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid.

What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid?

The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid is CC(C)O.COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)N2CCCC2)c(=O)c2c(C)c(-n3nccn3)sc21.SI.

What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid?

The InChIKey is SCUNPQIMAYHRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S.C3H8O.HIS/c1-15-20-22(34)31(16(2)21(33)29-11-4-5-12-29)25(35)30(24(20)37-23(15)32-27-9-10-28-32)13-8-17-14-18(26)6-7-19(17)36-3;1-3(2)4;1-2/h6-7,9-10,14,16H,4-5,8,11-13H2,1-3H3;3-4H,1-2H3;2H.

What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid?

1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid has a molecular weight of 746.67 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;propan-2-ol;thiohypoiodous acid is sourced from PubChem (CID 145320009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).