ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

C21H26N2O5S — CID 2976622

IUPACethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)COc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H26N2O5S/c1-4-6-12-22-19(25)18-14(3)17(21(26)27-5-2)20(29-18)23-16(24)13-28-15-10-8-7-9-11-15/h7-11H,4-6,12-13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyKXQJBIFCJIDNEU-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.78
Rot. Bonds10

About ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (PubChem CID 2976622) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
PubChem CID2976622
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)COc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H26N2O5S/c1-4-6-12-22-19(25)18-14(3)17(21(26)27-5-2)20(29-18)23-16(24)13-28-15-10-8-7-9-11-15/h7-11H,4-6,12-13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyKXQJBIFCJIDNEU-UHFFFAOYSA-N
XLogP3.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 17061863
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17062152
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1038818
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064991
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (CID 2976622) is ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is CCCCNC(=O)c1sc(NC(=O)COc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The InChIKey is KXQJBIFCJIDNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-6-12-22-19(25)18-14(3)17(21(26)27-5-2)20(29-18)23-16(24)13-28-15-10-8-7-9-11-15/h7-11H,4-6,12-13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2976622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).