ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate

C24H30N2O4S — CID 2072079

IUPACethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)c(C#N)c1C
InChIInChI=1S/C24H30N2O4S/c1-6-24(4,5)17-10-12-18(13-11-17)30-14-8-9-20(27)26-22-19(15-25)16(3)21(31-22)23(28)29-7-2/h10-13H,6-9,14H2,1-5H3,(H,26,27)
InChIKeySUVXRDJEMMFKDB-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.59
Rot. Bonds10

About ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate (PubChem CID 2072079) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate
PubChem CID2072079
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Nameethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)c(C#N)c1C
InChIInChI=1S/C24H30N2O4S/c1-6-24(4,5)17-10-12-18(13-11-17)30-14-8-9-20(27)26-22-19(15-25)16(3)21(31-22)23(28)29-7-2/h10-13H,6-9,14H2,1-5H3,(H,26,27)
InChIKeySUVXRDJEMMFKDB-UHFFFAOYSA-N
XLogP5.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802801
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate (CID 2072079) is ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate?
The InChIKey is SUVXRDJEMMFKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-6-24(4,5)17-10-12-18(13-11-17)30-14-8-9-20(27)26-22-19(15-25)16(3)21(31-22)23(28)29-7-2/h10-13H,6-9,14H2,1-5H3,(H,26,27).
What are the key properties of ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate has a molecular weight of 442.58 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 2072079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).