methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate

C23H29F3IN5O4S — CID 163501944

About methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate

methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate (PubChem CID 163501944) has the molecular formula C23H29F3IN5O4S and a molecular weight of 655.48 g/mol. Its IUPAC name is methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate
• PubChem CID: 163501944
• Molecular Formula: C23H29F3IN5O4S
• Molecular Weight: 655.48 g/mol
• Exact Mass: 655.09
• IUPAC Name: methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate
• SMILES: C=IC1(C)CC(n2c(=O)c3c(C)c(CN4CCN=C4NCC(=O)OC)sc3n(CCC(F)(F)F)c2=O)C1
• InChI: InChI=1S/C23H29F3IN5O4S/c1-13-15(12-30-8-6-28-20(30)29-11-16(33)36-4)37-19-17(13)18(34)32(14-9-22(2,10-14)27-3)21(35)31(19)7-5-23(24,25)26/h14H,3,5-12H2,1-2,4H3,(H,28,29)
• InChIKey: CVMWNAONOFALEH-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate?

The IUPAC name of methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate (CID 163501944) is methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate is C=IC1(C)CC(n2c(=O)c3c(C)c(CN4CCN=C4NCC(=O)OC)sc3n(CCC(F)(F)F)c2=O)C1.

What is the InChIKey of methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate?

The InChIKey is CVMWNAONOFALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3IN5O4S/c1-13-15(12-30-8-6-28-20(30)29-11-16(33)36-4)37-19-17(13)18(34)32(14-9-22(2,10-14)27-3)21(35)31(19)7-5-23(24,25)26/h14H,3,5-12H2,1-2,4H3,(H,28,29).

What are the key properties of methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate?

methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate has a molecular weight of 655.48 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[[5-methyl-3-[3-methyl-3-(methylidene-λ3-iodanyl)cyclobutyl]-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]amino]acetate is sourced from PubChem (CID 163501944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).