tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C30H42N2O6S — CID 123524308

IUPACtert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESCCOCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2CC(OC(C)CC)c1ccccc1
InChIInChI=1S/C30H42N2O6S/c1-10-19(3)37-22(21-15-13-12-14-16-21)17-31-26-24(20(4)23(39-26)18-36-11-2)25(33)32(28(31)35)30(8,9)27(34)38-29(5,6)7/h12-16,19,22H,10-11,17-18H2,1-9H3
InChIKeyOYDJCGBVVVWOPW-UHFFFAOYSA-N
MW558.74 g/mol
LogP5.70
Rot. Bonds11

About tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 123524308) has the molecular formula C30H42N2O6S and a molecular weight of 558.74 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
PubChem CID123524308
Molecular FormulaC30H42N2O6S
Molecular Weight558.74 g/mol
Exact Mass558.28
IUPAC Nametert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESCCOCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2CC(OC(C)CC)c1ccccc1
InChIInChI=1S/C30H42N2O6S/c1-10-19(3)37-22(21-15-13-12-14-16-21)17-31-26-24(20(4)23(39-26)18-36-11-2)25(33)32(28(31)35)30(8,9)27(34)38-29(5,6)7/h12-16,19,22H,10-11,17-18H2,1-9H3
InChIKeyOYDJCGBVVVWOPW-UHFFFAOYSA-N
XLogP5.70
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate with MolForge

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Related Compounds

2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 157449647
2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane
CID 157193052
2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129222875
tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole
CID 157416676
2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron
CID 159155801
tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
CID 129182572
2-methyl-2-[5-methyl-1-[2-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 163966686
2-[1-[2-(3-hydroxyazetidine-1-carbonyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 123452384
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 172763749
2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 123500345
tert-butyl 2-[1-[(2R)-2-[2-(2-methoxyethoxy)phenyl]-2-[[(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
CID 156638291
tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
CID 135240035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 123524308) is tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is CCOCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2CC(OC(C)CC)c1ccccc1.
What is the InChIKey of tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The InChIKey is OYDJCGBVVVWOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6S/c1-10-19(3)37-22(21-15-13-12-14-16-21)17-31-26-24(20(4)23(39-26)18-36-11-2)25(33)32(28(31)35)30(8,9)27(34)38-29(5,6)7/h12-16,19,22H,10-11,17-18H2,1-9H3.
What are the key properties of tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 558.74 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 123524308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).