ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

C21H28N2O5S — CID 9105428

IUPACethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cc(OC)c(OC)cc2C)sc(CC)c1C
InChIInChI=1S/C21H28N2O5S/c1-7-17-13(4)19(21(25)28-8-2)20(29-17)23-18(24)11-22-14-10-16(27-6)15(26-5)9-12(14)3/h9-10,22H,7-8,11H2,1-6H3,(H,23,24)
InChIKeyYUFLFBHSYHVHGH-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.17
Rot. Bonds9

About ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (PubChem CID 9105428) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
PubChem CID9105428
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nameethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cc(OC)c(OC)cc2C)sc(CC)c1C
InChIInChI=1S/C21H28N2O5S/c1-7-17-13(4)19(21(25)28-8-2)20(29-17)23-18(24)11-22-14-10-16(27-6)15(26-5)9-12(14)3/h9-10,22H,7-8,11H2,1-6H3,(H,23,24)
InChIKeyYUFLFBHSYHVHGH-UHFFFAOYSA-N
XLogP4.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3-acetylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 9099450
ethyl 5-acetyl-2-[[2-(4-fluoro-2-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17423456
ethyl 2-[[2-[2-(butylamino)-5-(diethylsulfamoyl)anilino]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 3981713
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772093
ethyl 2-[[2-[(2-methoxydibenzofuran-3-yl)amino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42068418
dimethyl 5-[[2-(2-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9080610
ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7794752
ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 16528471
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9099189
2-(4,5-dimethoxy-2-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9105356
N-(5-chloro-2-methoxyphenyl)-2-(4,5-dimethoxy-2-methylanilino)acetamide
CID 9105369
1-(4,5-dimethoxy-2-methylanilino)propan-2-one
CID 115234469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (CID 9105428) is ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2cc(OC)c(OC)cc2C)sc(CC)c1C.
What is the InChIKey of ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The InChIKey is YUFLFBHSYHVHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-7-17-13(4)19(21(25)28-8-2)20(29-17)23-18(24)11-22-14-10-16(27-6)15(26-5)9-12(14)3/h9-10,22H,7-8,11H2,1-6H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,5-dimethoxy-2-methylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 9105428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).