4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate

C22H27NO6S — CID 28694305

IUPAC4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(C)cc2)sc(C(=O)OCCOC)c1C
InChIInChI=1S/C22H27NO6S/c1-5-28-21(25)18-15(3)19(22(26)29-13-12-27-4)30-20(18)23-17(24)11-10-16-8-6-14(2)7-9-16/h6-9H,5,10-13H2,1-4H3,(H,23,24)
InChIKeyLNGYVUXTMUBQOB-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.92
Rot. Bonds10

About 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 28694305) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
PubChem CID28694305
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(C)cc2)sc(C(=O)OCCOC)c1C
InChIInChI=1S/C22H27NO6S/c1-5-28-21(25)18-15(3)19(22(26)29-13-12-27-4)30-20(18)23-17(24)11-10-16-8-6-14(2)7-9-16/h6-9H,5,10-13H2,1-4H3,(H,23,24)
InChIKeyLNGYVUXTMUBQOB-UHFFFAOYSA-N
XLogP3.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
CID 7521366
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 110503276
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940
4-O-ethyl 2-O-(2-methoxyethyl) 5-(3-indol-1-ylpropanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 84563545
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46686797
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate (CID 28694305) is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CCc2ccc(C)cc2)sc(C(=O)OCCOC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is LNGYVUXTMUBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-5-28-21(25)18-15(3)19(22(26)29-13-12-27-4)30-20(18)23-17(24)11-10-16-8-6-14(2)7-9-16/h6-9H,5,10-13H2,1-4H3,(H,23,24).
What are the key properties of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).