[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H19F3N2O4S — CID 18085368

IUPAC[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OC(C)C(=O)NCC(F)(F)F)CCCC2
InChIInChI=1S/C16H19F3N2O4S/c1-8(13(23)20-7-16(17,18)19)25-15(24)12-10-5-3-4-6-11(10)26-14(12)21-9(2)22/h8H,3-7H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHBYDQNPYYNXPPZ-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.81
Rot. Bonds5

About [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18085368) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18085368
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OC(C)C(=O)NCC(F)(F)F)CCCC2
InChIInChI=1S/C16H19F3N2O4S/c1-8(13(23)20-7-16(17,18)19)25-15(24)12-10-5-3-4-6-11(10)26-14(12)21-9(2)22/h8H,3-7H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHBYDQNPYYNXPPZ-UHFFFAOYSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940188
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18091095
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975683
[(1R)-1-cyanoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514225
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2094892
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940210
[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 166376698
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940201
[2-(3-methylbutylamino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514177
2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5210024

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18085368) is [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OC(C)C(=O)NCC(F)(F)F)CCCC2.
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HBYDQNPYYNXPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-8(13(23)20-7-16(17,18)19)25-15(24)12-10-5-3-4-6-11(10)26-14(12)21-9(2)22/h8H,3-7H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 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] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).