ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C20H25N3O4S — CID 8533486

IUPACethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(CC)Cc2ccccc2)sc(C(N)=O)c1C
InChIInChI=1S/C20H25N3O4S/c1-4-23(11-14-9-7-6-8-10-14)12-15(24)22-19-16(20(26)27-5-2)13(3)17(28-19)18(21)25/h6-10H,4-5,11-12H2,1-3H3,(H2,21,25)(H,22,24)
InChIKeyRRZQENYOYZLUOQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.79
Rot. Bonds9

About ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 8533486) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID8533486
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(CC)Cc2ccccc2)sc(C(N)=O)c1C
InChIInChI=1S/C20H25N3O4S/c1-4-23(11-14-9-7-6-8-10-14)12-15(24)22-19-16(20(26)27-5-2)13(3)17(28-19)18(21)25/h6-10H,4-5,11-12H2,1-3H3,(H2,21,25)(H,22,24)
InChIKeyRRZQENYOYZLUOQ-UHFFFAOYSA-N
XLogP2.79
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
diethyl 5-[[2-[butyl(ethyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7673659
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-carbamoyl-2-[[2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 166191190
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 8529629
[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium
CID 8000451
ethyl 5-acetyl-2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9251034
diethyl 5-[[2-[(2-fluorophenyl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18224647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 8533486) is ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(CC)Cc2ccccc2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is RRZQENYOYZLUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-23(11-14-9-7-6-8-10-14)12-15(24)22-19-16(20(26)27-5-2)13(3)17(28-19)18(21)25/h6-10H,4-5,11-12H2,1-3H3,(H2,21,25)(H,22,24).
What are the key properties of ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 8533486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).