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

C16H14F3N3O2S — CID 2614125

IUPAC1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
SMILESCc1cc(C(=O)COc2ncnc3sccc23)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H14F3N3O2S/c1-9-5-12(10(2)22(9)7-16(17,18)19)13(23)6-24-14-11-3-4-25-15(11)21-8-20-14/h3-5,8H,6-7H2,1-2H3
InChIKeyVCGBMPTUIWFYCN-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.93
Rot. Bonds5

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

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone (PubChem CID 2614125) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
PubChem CID2614125
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
SMILESCc1cc(C(=O)COc2ncnc3sccc23)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H14F3N3O2S/c1-9-5-12(10(2)22(9)7-16(17,18)19)13(23)6-24-14-11-3-4-25-15(11)21-8-20-14/h3-5,8H,6-7H2,1-2H3
InChIKeyVCGBMPTUIWFYCN-UHFFFAOYSA-N
XLogP3.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 4856574
4-[2,5-dimethyl-3-(2-thieno[2,3-d]pyrimidin-4-yloxyacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4857686
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 8897899
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889173
2-thieno[2,3-d]pyrimidin-4-yloxyacetic acid
CID 115596203
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736018
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112776113
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55994958
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 4596542
3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976981
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 78850908

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone (CID 2614125) is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone is Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1CC(F)(F)F.
What is the InChIKey of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
The InChIKey is VCGBMPTUIWFYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-9-5-12(10(2)22(9)7-16(17,18)19)13(23)6-24-14-11-3-4-25-15(11)21-8-20-14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone?
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone has a molecular weight of 369.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone is sourced from PubChem (CID 2614125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).