2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid

C21H22F3NO5S2 — CID 59233523

IUPAC2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)C(C)(C)SC(C)C(=O)O)s1
InChIInChI=1S/C21H22F3NO5S2/c1-5-14-10-15(16(26)12-6-8-13(9-7-12)30-21(22,23)24)17(31-14)25-19(29)20(3,4)32-11(2)18(27)28/h6-11H,5H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyLSGLUQVOBZFDDQ-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.36
Rot. Bonds9

About 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid

2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 59233523) has the molecular formula C21H22F3NO5S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID59233523
Molecular FormulaC21H22F3NO5S2
Molecular Weight489.54 g/mol
Exact Mass489.09
IUPAC Name2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)C(C)(C)SC(C)C(=O)O)s1
InChIInChI=1S/C21H22F3NO5S2/c1-5-14-10-15(16(26)12-6-8-13(9-7-12)30-21(22,23)24)17(31-14)25-19(29)20(3,4)32-11(2)18(27)28/h6-11H,5H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyLSGLUQVOBZFDDQ-UHFFFAOYSA-N
XLogP5.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid
CID 59233467
2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
CID 69186188
2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 59233518
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 59233522
2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 159729110
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-phenoxyacetamide
CID 2814367
2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid
CID 158282692
5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane
CID 143691538
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7195031
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 59233523) is 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid is CCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)C(C)(C)SC(C)C(=O)O)s1.
What is the InChIKey of 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is LSGLUQVOBZFDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S2/c1-5-14-10-15(16(26)12-6-8-13(9-7-12)30-21(22,23)24)17(31-14)25-19(29)20(3,4)32-11(2)18(27)28/h6-11H,5H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid?
2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 489.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 59233523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).