ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C28H26F3N5O5S2 — CID 94319886

About ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 94319886) has the molecular formula C28H26F3N5O5S2 and a molecular weight of 633.67 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 94319886
• Molecular Formula: C28H26F3N5O5S2
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.13
• IUPAC Name: ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)sc2c1CCC2
• InChI: InChI=1S/C28H26F3N5O5S2/c1-3-40-26(39)22-18-9-5-11-20(18)43-25(22)33-23(37)15(2)42-27-35-34-21(14-32-24(38)19-10-6-12-41-19)36(27)17-8-4-7-16(13-17)28(29,30)31/h4,6-8,10,12-13,15H,3,5,9,11,14H2,1-2H3,(H,32,38)(H,33,37)/t15-/m0/s1
• InChIKey: YEWJXEZKJMHWGA-HNNXBMFYSA-N
• XLogP: 5.66
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 94319886) is ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is YEWJXEZKJMHWGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H26F3N5O5S2/c1-3-40-26(39)22-18-9-5-11-20(18)43-25(22)33-23(37)15(2)42-27-35-34-21(14-32-24(38)19-10-6-12-41-19)36(27)17-8-4-7-16(13-17)28(29,30)31/h4,6-8,10,12-13,15H,3,5,9,11,14H2,1-2H3,(H,32,38)(H,33,37)/t15-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 633.67 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 94319886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).