ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate

C24H21F3N2O6S2 — CID 171651696

IUPACethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)sc1NC(=O)COC(=O)c1cccc(NSC)c1
InChIInChI=1S/C24H21F3N2O6S2/c1-3-33-23(32)18-12-19(14-6-5-9-17(11-14)35-24(25,26)27)37-21(18)28-20(30)13-34-22(31)15-7-4-8-16(10-15)29-36-2/h4-12,29H,3,13H2,1-2H3,(H,28,30)
InChIKeyBLARIMLHAICPKH-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.98
Rot. Bonds10

About ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate

ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate (PubChem CID 171651696) has the molecular formula C24H21F3N2O6S2 and a molecular weight of 554.57 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
PubChem CID171651696
Molecular FormulaC24H21F3N2O6S2
Molecular Weight554.57 g/mol
Exact Mass554.08
IUPAC Nameethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)sc1NC(=O)COC(=O)c1cccc(NSC)c1
InChIInChI=1S/C24H21F3N2O6S2/c1-3-33-23(32)18-12-19(14-6-5-9-17(11-14)35-24(25,26)27)37-21(18)28-20(30)13-34-22(31)15-7-4-8-16(10-15)29-36-2/h4-12,29H,3,13H2,1-2H3,(H,28,30)
InChIKeyBLARIMLHAICPKH-UHFFFAOYSA-N
XLogP5.98
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651577
ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 174342578
ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651571
ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651811
ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 171651823
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 171651792
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651472
[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
CID 171651861
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate (CID 171651696) is ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)sc1NC(=O)COC(=O)c1cccc(NSC)c1.
What is the InChIKey of ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate?
The InChIKey is BLARIMLHAICPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O6S2/c1-3-33-23(32)18-12-19(14-6-5-9-17(11-14)35-24(25,26)27)37-21(18)28-20(30)13-34-22(31)15-7-4-8-16(10-15)29-36-2/h4-12,29H,3,13H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate?
ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 171651696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).