ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C25H32N4O9S2 — CID 3281663

IUPACethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C25H32N4O9S2/c1-6-29(7-2)24(33)22-15(4)21(25(34)37-8-3)23(39-22)28-19(31)14-38-20(32)13-26-40(35,36)18-11-9-17(10-12-18)27-16(5)30/h9-12,26H,6-8,13-14H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyAJYHETUEFQFUMB-UHFFFAOYSA-N
MW596.68 g/mol
LogP2.13
Rot. Bonds13

About ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 3281663) has the molecular formula C25H32N4O9S2 and a molecular weight of 596.68 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID3281663
Molecular FormulaC25H32N4O9S2
Molecular Weight596.68 g/mol
Exact Mass596.16
IUPAC Nameethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C25H32N4O9S2/c1-6-29(7-2)24(33)22-15(4)21(25(34)37-8-3)23(39-22)28-19(31)14-38-20(32)13-26-40(35,36)18-11-9-17(10-12-18)27-16(5)30/h9-12,26H,6-8,13-14H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyAJYHETUEFQFUMB-UHFFFAOYSA-N
XLogP2.13
TPSA177.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 5-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16520809
(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
[2-(dimethylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826725
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4844460
diethyl 3-methyl-5-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 16514591
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826732
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 16599852
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 3281663) is ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is AJYHETUEFQFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O9S2/c1-6-29(7-2)24(33)22-15(4)21(25(34)37-8-3)23(39-22)28-19(31)14-38-20(32)13-26-40(35,36)18-11-9-17(10-12-18)27-16(5)30/h9-12,26H,6-8,13-14H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 2.13, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3281663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).