ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C21H23N5O5S2 — CID 19726233

About ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19726233) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19726233
• Molecular Formula: C21H23N5O5S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.11
• IUPAC Name: ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1-c1ccoc1C
• InChI: InChI=1S/C21H23N5O5S2/c1-5-8-26-18(13-7-9-31-12(13)4)24-25-21(26)32-10-14(27)23-19-15(20(29)30-6-2)11(3)16(33-19)17(22)28/h5,7,9H,1,6,8,10H2,2-4H3,(H2,22,28)(H,23,27)
• InChIKey: LAZACIFHQJRJJJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 142.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19726233) is ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1-c1ccoc1C.

What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is LAZACIFHQJRJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-5-8-26-18(13-7-9-31-12(13)4)24-25-21(26)32-10-14(27)23-19-15(20(29)30-6-2)11(3)16(33-19)17(22)28/h5,7,9H,1,6,8,10H2,2-4H3,(H2,22,28)(H,23,27).

What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19726233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).