ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate

C19H21NO5S2 — CID 55467782

IUPACethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)C(C)Sc2ccccc2)cc1C
InChIInChI=1S/C19H21NO5S2/c1-4-24-19(23)17-12(2)10-16(27-17)20-15(21)11-25-18(22)13(3)26-14-8-6-5-7-9-14/h5-10,13H,4,11H2,1-3H3,(H,20,21)
InChIKeyWFYKMBXUFNQSEZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.90
Rot. Bonds8

About ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate (PubChem CID 55467782) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
PubChem CID55467782
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Nameethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)C(C)Sc2ccccc2)cc1C
InChIInChI=1S/C19H21NO5S2/c1-4-24-19(23)17-12(2)10-16(27-17)20-15(21)11-25-18(22)13(3)26-14-8-6-5-7-9-14/h5-10,13H,4,11H2,1-3H3,(H,20,21)
InChIKeyWFYKMBXUFNQSEZ-UHFFFAOYSA-N
XLogP3.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
ethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 2670401
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 40972106
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7942305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate (CID 55467782) is ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)C(C)Sc2ccccc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is WFYKMBXUFNQSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-4-24-19(23)17-12(2)10-16(27-17)20-15(21)11-25-18(22)13(3)26-14-8-6-5-7-9-14/h5-10,13H,4,11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55467782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).