ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C25H27N3O4S — CID 42070530

IUPACethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccccc2Cc2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C25H27N3O4S/c1-4-32-25(31)21-16(2)22(23(30)26-3)33-24(21)28-20(29)15-27-19-13-9-8-12-18(19)14-17-10-6-5-7-11-17/h5-13,27H,4,14-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyRJDLKTIAYGEYJO-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.23
Rot. Bonds9

About ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 42070530) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID42070530
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Nameethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccccc2Cc2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C25H27N3O4S/c1-4-32-25(31)21-16(2)22(23(30)26-3)33-24(21)28-20(29)15-27-19-13-9-8-12-18(19)14-17-10-6-5-7-11-17/h5-13,27H,4,14-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyRJDLKTIAYGEYJO-UHFFFAOYSA-N
XLogP4.23
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7254831
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 2-[[2-[(2-methoxydibenzofuran-3-yl)amino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42068418
ethyl 2-[[2-[3-(2,2-dimethylpropanoylamino)anilino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 31763392
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 28694064
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 42070530) is ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccccc2Cc2ccccc2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is RJDLKTIAYGEYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-32-25(31)21-16(2)22(23(30)26-3)33-24(21)28-20(29)15-27-19-13-9-8-12-18(19)14-17-10-6-5-7-11-17/h5-13,27H,4,14-15H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 42070530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).