ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

C24H21N3O7S2 — CID 171651792

IUPACethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C#N)sc1NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C24H21N3O7S2/c1-3-33-24(30)19-12-20(18-10-5-4-7-16(18)13-25)35-22(19)26-21(28)14-34-23(29)15-8-6-9-17(11-15)27-36(2,31)32/h4-12,27H,3,14H2,1-2H3,(H,26,28)
InChIKeyLRPJQKQXRVLWDQ-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.63
Rot. Bonds9

About ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 171651792) has the molecular formula C24H21N3O7S2 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID171651792
Molecular FormulaC24H21N3O7S2
Molecular Weight527.58 g/mol
Exact Mass527.08
IUPAC Nameethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C#N)sc1NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C24H21N3O7S2/c1-3-33-24(30)19-12-20(18-10-5-4-7-16(18)13-25)35-22(19)26-21(28)14-34-23(29)15-8-6-9-17(11-15)27-36(2,31)32/h4-12,27H,3,14H2,1-2H3,(H,26,28)
InChIKeyLRPJQKQXRVLWDQ-UHFFFAOYSA-N
XLogP3.63
TPSA151.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 174342578
ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651811
[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
CID 171651861
ethyl 4-(furan-2-yl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 16543176
ethyl 2-[[6-[3-(methanesulfonamido)phenyl]pyridine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651568
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16600047
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
CID 171651696
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651577
ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16543117
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29338579

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 171651792) is ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2C#N)sc1NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is LRPJQKQXRVLWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7S2/c1-3-33-24(30)19-12-20(18-10-5-4-7-16(18)13-25)35-22(19)26-21(28)14-34-23(29)15-8-6-9-17(11-15)27-36(2,31)32/h4-12,27H,3,14H2,1-2H3,(H,26,28).
What are the key properties of ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 171651792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).