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

C28H29FN4O7S — CID 129080363

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C28H29FN4O7S/c1-15-22-26(35)33(19-5-8-30-24(19)34)28(36)32(27(22)41-23(15)25-31-9-12-39-25)14-21(40-17-6-10-38-11-7-17)18-13-16(29)3-4-20(18)37-2/h3-4,9,12-13,17,19,21H,5-8,10-11,14H2,1-2H3,(H,30,34)/t19?,21-/m0/s1
InChIKeyYFHNDDCVDKPKBJ-QWAKEFERSA-N
MW584.63 g/mol
LogP3.33
Rot. Bonds8

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080363) has the molecular formula C28H29FN4O7S and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080363
Molecular FormulaC28H29FN4O7S
Molecular Weight584.63 g/mol
Exact Mass584.17
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C28H29FN4O7S/c1-15-22-26(35)33(19-5-8-30-24(19)34)28(36)32(27(22)41-23(15)25-31-9-12-39-25)14-21(40-17-6-10-38-11-7-17)18-13-16(29)3-4-20(18)37-2/h3-4,9,12-13,17,19,21H,5-8,10-11,14H2,1-2H3,(H,30,34)/t19?,21-/m0/s1
InChIKeyYFHNDDCVDKPKBJ-QWAKEFERSA-N
XLogP3.33
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080363) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YFHNDDCVDKPKBJ-QWAKEFERSA-N. The full InChI is InChI=1S/C28H29FN4O7S/c1-15-22-26(35)33(19-5-8-30-24(19)34)28(36)32(27(22)41-23(15)25-31-9-12-39-25)14-21(40-17-6-10-38-11-7-17)18-13-16(29)3-4-20(18)37-2/h3-4,9,12-13,17,19,21H,5-8,10-11,14H2,1-2H3,(H,30,34)/t19?,21-/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 584.63 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).