ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C28H31N3O6S — CID 3904906

IUPACethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C28H31N3O6S/c1-7-36-28(35)23-18(4)24(26(33)31(5)6)38-25(23)30-22(32)15-37-27(34)19-12-8-9-13-21(19)29-20-14-10-11-16(2)17(20)3/h8-14,29H,7,15H2,1-6H3,(H,30,32)
InChIKeyORPXSCKIYCQVAD-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.09
Rot. Bonds9

About ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 3904906) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID3904906
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Nameethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C28H31N3O6S/c1-7-36-28(35)23-18(4)24(26(33)31(5)6)38-25(23)30-22(32)15-37-27(34)19-12-8-9-13-21(19)29-20-14-10-11-16(2)17(20)3/h8-14,29H,7,15H2,1-6H3,(H,30,32)
InChIKeyORPXSCKIYCQVAD-UHFFFAOYSA-N
XLogP5.09
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
ethyl 5-(dimethylcarbamoyl)-2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 5027068
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2578099
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2640489
ethyl 5-(dimethylcarbamoyl)-2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2429200
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625984
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647713
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3925553
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 3904906) is ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ORPXSCKIYCQVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-7-36-28(35)23-18(4)24(26(33)31(5)6)38-25(23)30-22(32)15-37-27(34)19-12-8-9-13-21(19)29-20-14-10-11-16(2)17(20)3/h8-14,29H,7,15H2,1-6H3,(H,30,32).
What are the key properties of ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3904906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).