ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H25FN2O6S2 — CID 42900279

IUPACethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C22H25FN2O6S2/c1-5-30-22(29)19-12(2)13(3)33-20(19)25-17(26)10-31-21(28)14(4)32-11-18(27)24-16-8-6-15(23)7-9-16/h6-9,14H,5,10-11H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyPKURIHJXBWDUAD-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.92
Rot. Bonds10

About ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 42900279) has the molecular formula C22H25FN2O6S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID42900279
Molecular FormulaC22H25FN2O6S2
Molecular Weight496.58 g/mol
Exact Mass496.11
IUPAC Nameethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C22H25FN2O6S2/c1-5-30-22(29)19-12(2)13(3)33-20(19)25-17(26)10-31-21(28)14(4)32-11-18(27)24-16-8-6-15(23)7-9-16/h6-9,14H,5,10-11H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyPKURIHJXBWDUAD-UHFFFAOYSA-N
XLogP3.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 42980426
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483536
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 26450592
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41296976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 42900279) is ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PKURIHJXBWDUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O6S2/c1-5-30-22(29)19-12(2)13(3)33-20(19)25-17(26)10-31-21(28)14(4)32-11-18(27)24-16-8-6-15(23)7-9-16/h6-9,14H,5,10-11H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 42900279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).