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

C24H24N2O5S — CID 17061863

IUPACethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C24H24N2O5S/c1-3-30-24(29)20-16(2)21(22(28)25-14-17-10-6-4-7-11-17)32-23(20)26-19(27)15-31-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQVKXFBKCVLPDJX-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.18
Rot. Bonds9

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

ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (PubChem CID 17061863) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
PubChem CID17061863
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Nameethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C24H24N2O5S/c1-3-30-24(29)20-16(2)21(22(28)25-14-17-10-6-4-7-11-17)32-23(20)26-19(27)15-31-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQVKXFBKCVLPDJX-UHFFFAOYSA-N
XLogP4.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 2976622
methyl 5-(benzylcarbamoyl)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17064979
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-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1038818
ethyl 5-(benzylcarbamoyl)-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17065063
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 126116200
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (CID 17061863) is ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)NCc2ccccc2)c1C.
What is the InChIKey of ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The InChIKey is QVKXFBKCVLPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-30-24(29)20-16(2)21(22(28)25-14-17-10-6-4-7-11-17)32-23(20)26-19(27)15-31-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17061863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).