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

C29H27ClFN5O5S2 — CID 3415129

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

ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3415129) has the molecular formula C29H27ClFN5O5S2 and a molecular weight of 644.15 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-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-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3415129
• Molecular Formula: C29H27ClFN5O5S2
• Molecular Weight: 644.15 g/mol
• Exact Mass: 643.11
• IUPAC Name: ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-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)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)sc2c1CCC2
• InChI: InChI=1S/C29H27ClFN5O5S2/c1-2-40-28(39)26-21-4-3-5-22(21)43-27(26)33-25(38)16-42-29-35-34-23(36(29)19-10-8-18(31)9-11-19)14-32-24(37)15-41-20-12-6-17(30)7-13-20/h6-13H,2-5,14-16H2,1H3,(H,32,37)(H,33,38)
• InChIKey: MIWZJRIKPMSFDT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-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-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3415129) is ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-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-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-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-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-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)COc3ccc(Cl)cc3)n2-c2ccc(F)cc2)sc2c1CCC2.

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

The InChIKey is MIWZJRIKPMSFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O5S2/c1-2-40-28(39)26-21-4-3-5-22(21)43-27(26)33-25(38)16-42-29-35-34-23(36(29)19-10-8-18(31)9-11-19)14-32-24(37)15-41-20-12-6-17(30)7-13-20/h6-13H,2-5,14-16H2,1H3,(H,32,37)(H,33,38).

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

ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 644.15 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3415129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).