diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C28H26F3N5O7S2 — CID 3419801

IUPACdiethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C28H26F3N5O7S2/c1-4-41-25(39)21-15(3)22(26(40)42-5-2)45-24(21)33-20(37)14-44-27-35-34-19(13-32-23(38)18-10-7-11-43-18)36(27)17-9-6-8-16(12-17)28(29,30)31/h6-12H,4-5,13-14H2,1-3H3,(H,32,38)(H,33,37)
InChIKeySLFLNAAYMPUWNH-UHFFFAOYSA-N
MW665.67 g/mol
LogP5.26
Rot. Bonds12

About diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3419801) has the molecular formula C28H26F3N5O7S2 and a molecular weight of 665.67 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3419801
Molecular FormulaC28H26F3N5O7S2
Molecular Weight665.67 g/mol
Exact Mass665.12
IUPAC Namediethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C28H26F3N5O7S2/c1-4-41-25(39)21-15(3)22(26(40)42-5-2)45-24(21)33-20(37)14-44-27-35-34-19(13-32-23(38)18-10-7-11-43-18)36(27)17-9-6-8-16(12-17)28(29,30)31/h6-12H,4-5,13-14H2,1-3H3,(H,32,38)(H,33,37)
InChIKeySLFLNAAYMPUWNH-UHFFFAOYSA-N
XLogP5.26
TPSA154.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

Methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
diethyl 5-[({[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 2942992
2,4-Diethyl 5-(2-{[4-(2-methoxyphenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-3-methylthiophene-2,4-dicarboxylate
CID 4428412
ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4564111
Ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(furan-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5096389
N-{[5-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495324
N-{[5-({2-[(3,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495325
N-{[5-({2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495326
N-{[5-({2-[(5-fluoro-2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495340
ethyl ({4-(4-fluorophenyl)-5-[(2-furoylamino)methyl]-4H-1,2,4-triazol-3-yl}thio)acetate
CID 2159421
N-((4-(2,5-dimethylphenyl)-5-((2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)furan-2-carboxamide
CID 3580652
N-{[4-methyl-5-({2-[(3-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495320

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3419801) is diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SLFLNAAYMPUWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O7S2/c1-4-41-25(39)21-15(3)22(26(40)42-5-2)45-24(21)33-20(37)14-44-27-35-34-19(13-32-23(38)18-10-7-11-43-18)36(27)17-9-6-8-16(12-17)28(29,30)31/h6-12H,4-5,13-14H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 665.67 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3419801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).