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

C18H16F3NO5S2 — CID 59233522

IUPAC2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2cccc(OC(F)(F)F)c2)c(NC(=O)CSCC(=O)O)s1
InChIInChI=1S/C18H16F3NO5S2/c1-2-12-7-13(17(29-12)22-14(23)8-28-9-15(24)25)16(26)10-4-3-5-11(6-10)27-18(19,20)21/h3-7H,2,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyMPQFAFJXWMEMKM-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.20
Rot. Bonds9

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

2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 59233522) has the molecular formula C18H16F3NO5S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID59233522
Molecular FormulaC18H16F3NO5S2
Molecular Weight447.46 g/mol
Exact Mass447.04
IUPAC Name2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(C(=O)c2cccc(OC(F)(F)F)c2)c(NC(=O)CSCC(=O)O)s1
InChIInChI=1S/C18H16F3NO5S2/c1-2-12-7-13(17(29-12)22-14(23)8-28-9-15(24)25)16(26)10-4-3-5-11(6-10)27-18(19,20)21/h3-7H,2,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyMPQFAFJXWMEMKM-UHFFFAOYSA-N
XLogP4.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

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-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 69193124
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
(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
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-phenoxyacetamide
CID 2814367
methyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874617
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
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
ethyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874629

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 59233522) is 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is CCc1cc(C(=O)c2cccc(OC(F)(F)F)c2)c(NC(=O)CSCC(=O)O)s1.
What is the InChIKey of 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MPQFAFJXWMEMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S2/c1-2-12-7-13(17(29-12)22-14(23)8-28-9-15(24)25)16(26)10-4-3-5-11(6-10)27-18(19,20)21/h3-7H,2,8-9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 447.46 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 59233522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).