ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

C26H24F2N2O5S2 — CID 3988289

IUPACethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C26H24F2N2O5S2/c1-2-34-25(33)22-19(15-7-8-15)14-36-23(22)30-21(31)13-35-24(32)18-5-3-4-6-20(18)29-16-9-11-17(12-10-16)37-26(27)28/h3-6,9-12,14-15,26,29H,2,7-8,13H2,1H3,(H,30,31)
InChIKeyIELXSKQOBJTOIU-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.66
Rot. Bonds11

About ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 3988289) has the molecular formula C26H24F2N2O5S2 and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID3988289
Molecular FormulaC26H24F2N2O5S2
Molecular Weight546.62 g/mol
Exact Mass546.11
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C26H24F2N2O5S2/c1-2-34-25(33)22-19(15-7-8-15)14-36-23(22)30-21(31)13-35-24(32)18-5-3-4-6-20(18)29-16-9-11-17(12-10-16)37-26(27)28/h3-6,9-12,14-15,26,29H,2,7-8,13H2,1H3,(H,30,31)
InChIKeyIELXSKQOBJTOIU-UHFFFAOYSA-N
XLogP6.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-cyclopropyl-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 3575199
ethyl 4-cyclopropyl-2-[[2-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554193
[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2099371
[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2379257
ethyl 4-cyclopropyl-2-[(2-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 52897079
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2343090
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 55318748
ethyl 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 3988289) is ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is IELXSKQOBJTOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O5S2/c1-2-34-25(33)22-19(15-7-8-15)14-36-23(22)30-21(31)13-35-24(32)18-5-3-4-6-20(18)29-16-9-11-17(12-10-16)37-26(27)28/h3-6,9-12,14-15,26,29H,2,7-8,13H2,1H3,(H,30,31).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).