ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

C24H22N2O8S2 — CID 171651811

IUPACethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C24H22N2O8S2/c1-3-33-24(30)18-13-19(15-8-5-4-6-9-15)35-22(18)25-20(27)14-34-23(29)17-11-7-10-16(12-17)21(28)26-36(2,31)32/h4-13H,3,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeySEUABSLOIRQSHT-UHFFFAOYSA-N
MW530.58 g/mol
LogP3.08
Rot. Bonds9

About ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 171651811) has the molecular formula C24H22N2O8S2 and a molecular weight of 530.58 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID171651811
Molecular FormulaC24H22N2O8S2
Molecular Weight530.58 g/mol
Exact Mass530.08
IUPAC Nameethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C24H22N2O8S2/c1-3-33-24(30)18-13-19(15-8-5-4-6-9-15)35-22(18)25-20(27)14-34-23(29)17-11-7-10-16(12-17)21(28)26-36(2,31)32/h4-13H,3,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeySEUABSLOIRQSHT-UHFFFAOYSA-N
XLogP3.08
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 174342578
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
CID 171651861
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651577
ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 171651792
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-phenylthiophene-3-carboxylate
CID 28692926
ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651472
ethyl 2-[[6-[3-(methanesulfonamido)phenyl]pyridine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651568
ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate
CID 171651858
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
CID 171651696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 171651811) is ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(C(=O)NS(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is SEUABSLOIRQSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8S2/c1-3-33-24(30)18-13-19(15-8-5-4-6-9-15)35-22(18)25-20(27)14-34-23(29)17-11-7-10-16(12-17)21(28)26-36(2,31)32/h4-13H,3,14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 171651811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).