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

C21H21F3N2O4S — CID 166376698

IUPAC[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OC(Cc1ccc(C(F)(F)F)cc1)C(N)=O)CCCC2
InChIInChI=1S/C21H21F3N2O4S/c1-11(27)26-19-17(14-4-2-3-5-16(14)31-19)20(29)30-15(18(25)28)10-12-6-8-13(9-7-12)21(22,23)24/h6-9,15H,2-5,10H2,1H3,(H2,25,28)(H,26,27)
InChIKeyYAQBKVZOUGWYLF-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.86
Rot. Bonds6

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

[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 166376698) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID166376698
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OC(Cc1ccc(C(F)(F)F)cc1)C(N)=O)CCCC2
InChIInChI=1S/C21H21F3N2O4S/c1-11(27)26-19-17(14-4-2-3-5-16(14)31-19)20(29)30-15(18(25)28)10-12-6-8-13(9-7-12)21(22,23)24/h6-9,15H,2-5,10H2,1H3,(H2,25,28)(H,26,27)
InChIKeyYAQBKVZOUGWYLF-UHFFFAOYSA-N
XLogP3.86
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18085368
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618
[(1R)-1-cyanoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514225
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18091095
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975683
[2-(3-methylbutylamino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514177
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 166376698) is [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OC(Cc1ccc(C(F)(F)F)cc1)C(N)=O)CCCC2.
What is the InChIKey of [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YAQBKVZOUGWYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-11(27)26-19-17(14-4-2-3-5-16(14)31-19)20(29)30-15(18(25)28)10-12-6-8-13(9-7-12)21(22,23)24/h6-9,15H,2-5,10H2,1H3,(H2,25,28)(H,26,27).
What are the key properties of [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 166376698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).