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

C27H27N5O5S2 — CID 3602322

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

ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3602322) has the molecular formula C27H27N5O5S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3602322
• Molecular Formula: C27H27N5O5S2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.15
• IUPAC Name: ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2Cc2ccccc2)sc2c1CCC2
• InChI: InChI=1S/C27H27N5O5S2/c1-2-36-26(35)23-18-10-6-12-20(18)39-25(23)29-22(33)16-38-27-31-30-21(14-28-24(34)19-11-7-13-37-19)32(27)15-17-8-4-3-5-9-17/h3-5,7-9,11,13H,2,6,10,12,14-16H2,1H3,(H,28,34)(H,29,33)
• InChIKey: OLVLPLMXOPUBHD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3602322) is ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2Cc2ccccc2)sc2c1CCC2.

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

The InChIKey is OLVLPLMXOPUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S2/c1-2-36-26(35)23-18-10-6-12-20(18)39-25(23)29-22(33)16-38-27-31-30-21(14-28-24(34)19-11-7-13-37-19)32(27)15-17-8-4-3-5-9-17/h3-5,7-9,11,13H,2,6,10,12,14-16H2,1H3,(H,28,34)(H,29,33).

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

ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 565.68 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3602322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).