[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C16H16F3NO3S — CID 8897899

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C16H16F3NO3S/c1-9-4-5-24-14(9)15(22)23-7-13(21)12-6-10(2)20(11(12)3)8-16(17,18)19/h4-6H,7-8H2,1-3H3
InChIKeyKPKLPYKEJCIVHV-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.08
Rot. Bonds5

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 8897899) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID8897899
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C16H16F3NO3S/c1-9-4-5-24-14(9)15(22)23-7-13(21)12-6-10(2)20(11(12)3)8-16(17,18)19/h4-6H,7-8H2,1-3H3
InChIKeyKPKLPYKEJCIVHV-UHFFFAOYSA-N
XLogP4.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2513120
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4241052
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670990
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959574
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
CID 2614125
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524429
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 4856574
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate
CID 71913629
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2388467
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2536002

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 8897899) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is KPKLPYKEJCIVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-9-4-5-24-14(9)15(22)23-7-13(21)12-6-10(2)20(11(12)3)8-16(17,18)19/h4-6H,7-8H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 359.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 8897899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).