1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C33H40N4O7S — CID 129179297

IUPAC1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCC(C)(C(=O)N1CCCC1)n1c(=O)c2c(C)c(-c3ncco3)sc2n(C[C@H](OC2CCOCC2)c2ccccc2OC)c1=O
InChIInChI=1S/C33H40N4O7S/c1-5-33(3,31(39)35-15-8-9-16-35)37-29(38)26-21(2)27(28-34-14-19-43-28)45-30(26)36(32(37)40)20-25(44-22-12-17-42-18-13-22)23-10-6-7-11-24(23)41-4/h6-7,10-11,14,19,22,25H,5,8-9,12-13,15-18,20H2,1-4H3/t25-,33?/m0/s1
InChIKeyZMGYAFYEERECJF-CPMFFWQLSA-N
MW636.77 g/mol
LogP4.88
Rot. Bonds10

About 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129179297) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129179297
Molecular FormulaC33H40N4O7S
Molecular Weight636.77 g/mol
Exact Mass636.26
IUPAC Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCC(C)(C(=O)N1CCCC1)n1c(=O)c2c(C)c(-c3ncco3)sc2n(C[C@H](OC2CCOCC2)c2ccccc2OC)c1=O
InChIInChI=1S/C33H40N4O7S/c1-5-33(3,31(39)35-15-8-9-16-35)37-29(38)26-21(2)27(28-34-14-19-43-28)45-30(26)36(32(37)40)20-25(44-22-12-17-42-18-13-22)23-10-6-7-11-24(23)41-4/h6-7,10-11,14,19,22,25H,5,8-9,12-13,15-18,20H2,1-4H3/t25-,33?/m0/s1
InChIKeyZMGYAFYEERECJF-CPMFFWQLSA-N
XLogP4.88
TPSA118.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129179297) is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCC(C)(C(=O)N1CCCC1)n1c(=O)c2c(C)c(-c3ncco3)sc2n(C[C@H](OC2CCOCC2)c2ccccc2OC)c1=O.
What is the InChIKey of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZMGYAFYEERECJF-CPMFFWQLSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-5-33(3,31(39)35-15-8-9-16-35)37-29(38)26-21(2)27(28-34-14-19-43-28)45-30(26)36(32(37)40)20-25(44-22-12-17-42-18-13-22)23-10-6-7-11-24(23)41-4/h6-7,10-11,14,19,22,25H,5,8-9,12-13,15-18,20H2,1-4H3/t25-,33?/m0/s1.
What are the key properties of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 636.77 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129179297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).