butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C30H38FN5O9S2 — CID 129177374

About butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 129177374) has the molecular formula C30H38FN5O9S2 and a molecular weight of 695.79 g/mol. Its IUPAC name is butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• PubChem CID: 129177374
• Molecular Formula: C30H38FN5O9S2
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.21
• IUPAC Name: butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• SMILES: CCCCOC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCC(C)OS(C)(=O)=O)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C30H38FN5O9S2/c1-8-9-14-43-28(38)30(4,5)35-25(37)24-19(3)26(36-32-12-13-33-36)46-27(24)34(29(35)39)16-23(44-17-18(2)45-47(7,40)41)21-15-20(31)10-11-22(21)42-6/h10-13,15,18,23H,8-9,14,16-17H2,1-7H3/t18?,23-/m0/s1
• InChIKey: RMNNGDWMWQMLRQ-IMMUGOHXSA-N
• XLogP: 3.46
• TPSA: 162.84 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The IUPAC name of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 129177374) is butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

What is the SMILES notation for butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The canonical SMILES for butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is CCCCOC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCC(C)OS(C)(=O)=O)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The InChIKey is RMNNGDWMWQMLRQ-IMMUGOHXSA-N. The full InChI is InChI=1S/C30H38FN5O9S2/c1-8-9-14-43-28(38)30(4,5)35-25(37)24-19(3)26(36-32-12-13-33-36)46-27(24)34(29(35)39)16-23(44-17-18(2)45-47(7,40)41)21-15-20(31)10-11-22(21)42-6/h10-13,15,18,23H,8-9,14,16-17H2,1-7H3/t18?,23-/m0/s1.

What are the key properties of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 695.79 g/mol, XLogP of 3.46, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyloxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 129177374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).