2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid

C22H21N3O6S — CID 134420143

IUPAC2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid
SMILESCCn1c(=O)c2c(C)c(-c3ncco3)sc2n(CC(OCC(=O)O)c2ccccc2)c1=O
InChIInChI=1S/C22H21N3O6S/c1-3-24-20(28)17-13(2)18(19-23-9-10-30-19)32-21(17)25(22(24)29)11-15(31-12-16(26)27)14-7-5-4-6-8-14/h4-10,15H,3,11-12H2,1-2H3,(H,26,27)
InChIKeyCFOZBGMXSQIQTI-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.05
Rot. Bonds8

About 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid

2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid (PubChem CID 134420143) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid
PubChem CID134420143
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid
SMILESCCn1c(=O)c2c(C)c(-c3ncco3)sc2n(CC(OCC(=O)O)c2ccccc2)c1=O
InChIInChI=1S/C22H21N3O6S/c1-3-24-20(28)17-13(2)18(19-23-9-10-30-19)32-21(17)25(22(24)29)11-15(31-12-16(26)27)14-7-5-4-6-8-14/h4-10,15H,3,11-12H2,1-2H3,(H,26,27)
InChIKeyCFOZBGMXSQIQTI-UHFFFAOYSA-N
XLogP3.05
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid?
The IUPAC name of 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid (CID 134420143) is 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid is CCn1c(=O)c2c(C)c(-c3ncco3)sc2n(CC(OCC(=O)O)c2ccccc2)c1=O.
What is the InChIKey of 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid?
The InChIKey is CFOZBGMXSQIQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-3-24-20(28)17-13(2)18(19-23-9-10-30-19)32-21(17)25(22(24)29)11-15(31-12-16(26)27)14-7-5-4-6-8-14/h4-10,15H,3,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid?
2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid has a molecular weight of 455.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid is sourced from PubChem (CID 134420143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).