[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

C23H20N2O4S2 — CID 55368877

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C23H20N2O4S2/c1-3-15-6-8-16(9-7-15)21(27)14(2)29-19(26)11-25-13-24-22-20(23(25)28)17(12-31-22)18-5-4-10-30-18/h4-10,12-14H,3,11H2,1-2H3
InChIKeyFLXIXTZFZFMQMR-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.56
Rot. Bonds7

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 55368877) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID55368877
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C23H20N2O4S2/c1-3-15-6-8-16(9-7-15)21(27)14(2)29-19(26)11-25-13-24-22-20(23(25)28)17(12-31-22)18-5-4-10-30-18/h4-10,12-14H,3,11H2,1-2H3
InChIKeyFLXIXTZFZFMQMR-UHFFFAOYSA-N
XLogP4.56
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55423064
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55368809
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17455120
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17458107
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55562679
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 43022059
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
3-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55504965
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 55368877) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is CCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is FLXIXTZFZFMQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-3-15-6-8-16(9-7-15)21(27)14(2)29-19(26)11-25-13-24-22-20(23(25)28)17(12-31-22)18-5-4-10-30-18/h4-10,12-14H,3,11H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 452.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55368877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).