ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C24H30N2O6S — CID 3925553

IUPACethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C24H30N2O6S/c1-8-31-23(30)18-14(2)19(21(28)26(6)7)33-20(18)25-17(27)13-32-22(29)15-9-11-16(12-10-15)24(3,4)5/h9-12H,8,13H2,1-7H3,(H,25,27)
InChIKeyKYNFXARUCILHER-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.03
Rot. Bonds7

About ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 3925553) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID3925553
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Nameethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C24H30N2O6S/c1-8-31-23(30)18-14(2)19(21(28)26(6)7)33-20(18)25-17(27)13-32-22(29)15-9-11-16(12-10-15)24(3,4)5/h9-12H,8,13H2,1-7H3,(H,25,27)
InChIKeyKYNFXARUCILHER-UHFFFAOYSA-N
XLogP4.03
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2429200
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625984
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2640489
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647713
diethyl 5-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16520809
diethyl 3-methyl-5-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 16514591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 3925553) is ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is KYNFXARUCILHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-8-31-23(30)18-14(2)19(21(28)26(6)7)33-20(18)25-17(27)13-32-22(29)15-9-11-16(12-10-15)24(3,4)5/h9-12H,8,13H2,1-7H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3925553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).