[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C18H16F3N3O3S2 — CID 4856574

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ncnc3sccc23)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H16F3N3O3S2/c1-10-5-13(11(2)24(10)8-18(19,20)21)14(25)6-27-15(26)7-29-17-12-3-4-28-16(12)22-9-23-17/h3-5,9H,6-8H2,1-2H3
InChIKeyISSJIGYLTIBXPS-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.19
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 4856574) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID4856574
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ncnc3sccc23)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H16F3N3O3S2/c1-10-5-13(11(2)24(10)8-18(19,20)21)14(25)6-27-15(26)7-29-17-12-3-4-28-16(12)22-9-23-17/h3-5,9H,6-8H2,1-2H3
InChIKeyISSJIGYLTIBXPS-UHFFFAOYSA-N
XLogP4.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736018
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
CID 2614125
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889173
phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742490
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 4596542
[2-(3-fluorophenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8676488
[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735649
[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735739
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 8897899
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742507
2-hydroxyethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24518916
[2-(2-methylpropylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735780

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 4856574) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is Cc1cc(C(=O)COC(=O)CSc2ncnc3sccc23)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is ISSJIGYLTIBXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c1-10-5-13(11(2)24(10)8-18(19,20)21)14(25)6-27-15(26)7-29-17-12-3-4-28-16(12)22-9-23-17/h3-5,9H,6-8H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 443.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 4856574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).