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

C25H28N4O4S2 — CID 19732027

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

ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19732027) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-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-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 19732027
• Molecular Formula: C25H28N4O4S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.16
• IUPAC Name: ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nnc1-c1ccccc1OCC
• InChI: InChI=1S/C25H28N4O4S2/c1-4-14-29-22(16-10-7-8-12-18(16)32-5-2)27-28-25(29)34-15-20(30)26-23-21(24(31)33-6-3)17-11-9-13-19(17)35-23/h4,7-8,10,12H,1,5-6,9,11,13-15H2,2-3H3,(H,26,30)
• InChIKey: NYXDYWIUFYWXPQ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-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-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19732027) is ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-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-ethoxyphenyl)-4-prop-2-enyl-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-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nnc1-c1ccccc1OCC.

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

The InChIKey is NYXDYWIUFYWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-4-14-29-22(16-10-7-8-12-18(16)32-5-2)27-28-25(29)34-15-20(30)26-23-21(24(31)33-6-3)17-11-9-13-19(17)35-23/h4,7-8,10,12H,1,5-6,9,11,13-15H2,2-3H3,(H,26,30).

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

ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 512.66 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19732027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).