2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid

C21H22F3NO5S2 — CID 69186188

IUPAC2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CC(C)CSCC(=O)O)s1
InChIInChI=1S/C21H22F3NO5S2/c1-3-15-9-16(19(29)13-4-6-14(7-5-13)30-21(22,23)24)20(32-15)25-17(26)8-12(2)10-31-11-18(27)28/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVRDRVWPGTJQDAJ-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.22
Rot. Bonds11

About 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid

2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid (PubChem CID 69186188) has the molecular formula C21H22F3NO5S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
PubChem CID69186188
Molecular FormulaC21H22F3NO5S2
Molecular Weight489.54 g/mol
Exact Mass489.09
IUPAC Name2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CC(C)CSCC(=O)O)s1
InChIInChI=1S/C21H22F3NO5S2/c1-3-15-9-16(19(29)13-4-6-14(7-5-13)30-21(22,23)24)20(32-15)25-17(26)8-12(2)10-31-11-18(27)28/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVRDRVWPGTJQDAJ-UHFFFAOYSA-N
XLogP5.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 59233522
(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid
CID 59233467
2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 59233523
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
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]-4-methoxybenzamide
CID 2814381
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
5-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid;2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethoxy]acetic acid;2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;3-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 162048560
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7195031
5-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;2-[2-[[3-(3,4-dichlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 87719544
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid (CID 69186188) is 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid is CCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CC(C)CSCC(=O)O)s1.
What is the InChIKey of 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid?
The InChIKey is VRDRVWPGTJQDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S2/c1-3-15-9-16(19(29)13-4-6-14(7-5-13)30-21(22,23)24)20(32-15)25-17(26)8-12(2)10-31-11-18(27)28/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid?
2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid has a molecular weight of 489.54 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid is sourced from PubChem (CID 69186188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).