ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate

C20H22N2O5S2 — CID 16838066

IUPACethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C20H22N2O5S2/c1-5-27-20(24)18-13(4)16(11-21)19(28-18)22-17(23)10-14-6-8-15(9-7-14)29(25,26)12(2)3/h6-9,12H,5,10H2,1-4H3,(H,22,23)
InChIKeyVZLQTHWYQTYDQU-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.47
Rot. Bonds7

About ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 16838066) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID16838066
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C20H22N2O5S2/c1-5-27-20(24)18-13(4)16(11-21)19(28-18)22-17(23)10-14-6-8-15(9-7-14)29(25,26)12(2)3/h6-9,12H,5,10H2,1-4H3,(H,22,23)
InChIKeyVZLQTHWYQTYDQU-UHFFFAOYSA-N
XLogP3.47
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16837948
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(4-ethoxyphenyl)acetamide
CID 8720032
ethyl 5-phenyl-3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
CID 16837962
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate (CID 16838066) is ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is VZLQTHWYQTYDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-5-27-20(24)18-13(4)16(11-21)19(28-18)22-17(23)10-14-6-8-15(9-7-14)29(25,26)12(2)3/h6-9,12H,5,10H2,1-4H3,(H,22,23).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 16838066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).