[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate

C14H13F3N2O3S — CID 18170096

IUPAC[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1-n1cccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H13F3N2O3S/c1-9(12(20)18-8-14(15,16)17)22-13(21)11-10(4-7-23-11)19-5-2-3-6-19/h2-7,9H,8H2,1H3,(H,18,20)
InChIKeyABXXZZICJVDWBL-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.76
Rot. Bonds5

About [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate

[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 18170096) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID18170096
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1-n1cccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H13F3N2O3S/c1-9(12(20)18-8-14(15,16)17)22-13(21)11-10(4-7-23-11)19-5-2-3-6-19/h2-7,9H,8H2,1H3,(H,18,20)
InChIKeyABXXZZICJVDWBL-UHFFFAOYSA-N
XLogP2.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18170079
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18170091
N-(2,2-difluoro-3-hydroxypropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 104857152
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
N-(3-hydroxy-2-methylpropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65031882
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742
N-(2-hydroxy-2-methylbutyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65114528
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18170123
N-methyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 3694864
N-methyl-N-[2-(methylamino)-2-oxoethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 51076208
N-[(2R)-4-phenylbutan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 31302201
methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate
CID 103957822

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 18170096) is [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate is CC(OC(=O)c1sccc1-n1cccc1)C(=O)NCC(F)(F)F.
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is ABXXZZICJVDWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-9(12(20)18-8-14(15,16)17)22-13(21)11-10(4-7-23-11)19-5-2-3-6-19/h2-7,9H,8H2,1H3,(H,18,20).
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 346.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 18170096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).