N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid

C29H38FIN6O6S2 — CID 145319695

About N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid

N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid (PubChem CID 145319695) has the molecular formula C29H38FIN6O6S2 and a molecular weight of 776.69 g/mol. Its IUPAC name is N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid
• PubChem CID: 145319695
• Molecular Formula: C29H38FIN6O6S2
• Molecular Weight: 776.69 g/mol
• Exact Mass: 776.13
• IUPAC Name: N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid
• SMILES: COCCO.COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC2CCC2)c(=O)c2c(C)c(-n3nccn3)sc21.SI
• InChI: InChI=1S/C26H29FN6O4S.C3H8O2.HIS/c1-15-20-21(34)32(26(2,3)24(35)30-18-6-5-7-18)25(36)31(23(20)38-22(15)33-28-11-12-29-33)13-10-16-14-17(27)8-9-19(16)37-4;1-5-3-2-4;1-2/h8-9,11-12,14,18H,5-7,10,13H2,1-4H3,(H,30,35);4H,2-3H2,1H3;2H
• InChIKey: STDUDYMTRVVHSL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 142.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid?

The IUPAC name of N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid (CID 145319695) is N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid.

What is the SMILES notation for N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid?

The canonical SMILES for N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid is COCCO.COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC2CCC2)c(=O)c2c(C)c(-n3nccn3)sc21.SI.

What is the InChIKey of N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid?

The InChIKey is STDUDYMTRVVHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S.C3H8O2.HIS/c1-15-20-21(34)32(26(2,3)24(35)30-18-6-5-7-18)25(36)31(23(20)38-22(15)33-28-11-12-29-33)13-10-16-14-17(27)8-9-19(16)37-4;1-5-3-2-4;1-2/h8-9,11-12,14,18H,5-7,10,13H2,1-4H3,(H,30,35);4H,2-3H2,1H3;2H.

What are the key properties of N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid?

N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid has a molecular weight of 776.69 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-methoxyethanol;thiohypoiodous acid is sourced from PubChem (CID 145319695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).