1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

C26H27FN4O7S — CID 129080416

IUPAC1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO
InChIInChI=1S/C26H27FN4O7S/c1-14-20-24(34)31(17-4-3-7-28-22(17)33)26(35)30(25(20)39-21(14)23-29-8-10-38-23)13-19(37-11-9-32)16-12-15(27)5-6-18(16)36-2/h5-6,8,10,12,17,19,32H,3-4,7,9,11,13H2,1-2H3,(H,28,33)
InChIKeyIDTQRDXXLJIPQC-UHFFFAOYSA-N
MW558.59 g/mol
LogP2.54
Rot. Bonds9

About 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080416) has the molecular formula C26H27FN4O7S and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080416
Molecular FormulaC26H27FN4O7S
Molecular Weight558.59 g/mol
Exact Mass558.16
IUPAC Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO
InChIInChI=1S/C26H27FN4O7S/c1-14-20-24(34)31(17-4-3-7-28-22(17)33)26(35)30(25(20)39-21(14)23-29-8-10-38-23)13-19(37-11-9-32)16-12-15(27)5-6-18(16)36-2/h5-6,8,10,12,17,19,32H,3-4,7,9,11,13H2,1-2H3,(H,28,33)
InChIKeyIDTQRDXXLJIPQC-UHFFFAOYSA-N
XLogP2.54
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-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-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080416) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO.
What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IDTQRDXXLJIPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O7S/c1-14-20-24(34)31(17-4-3-7-28-22(17)33)26(35)30(25(20)39-21(14)23-29-8-10-38-23)13-19(37-11-9-32)16-12-15(27)5-6-18(16)36-2/h5-6,8,10,12,17,19,32H,3-4,7,9,11,13H2,1-2H3,(H,28,33).
What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 558.59 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).