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

C23H24BrN5O5S2 — CID 21166770

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

ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 21166770) has the molecular formula C23H24BrN5O5S2 and a molecular weight of 594.51 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
• PubChem CID: 21166770
• Molecular Formula: C23H24BrN5O5S2
• Molecular Weight: 594.51 g/mol
• Exact Mass: 593.04
• IUPAC Name: ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC
• InChI: InChI=1S/C23H24BrN5O5S2/c1-4-10-29-16(11-34-15-8-6-14(24)7-9-15)27-28-23(29)35-12-17(30)26-21-18(22(32)33-5-2)13(3)19(36-21)20(25)31/h4,6-9H,1,5,10-12H2,2-3H3,(H2,25,31)(H,26,30)
• InChIKey: FGVMPUBKYMOCHR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	4.18
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 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 21166770) is ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC.

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

The InChIKey is FGVMPUBKYMOCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O5S2/c1-4-10-29-16(11-34-15-8-6-14(24)7-9-15)27-28-23(29)35-12-17(30)26-21-18(22(32)33-5-2)13(3)19(36-21)20(25)31/h4,6-9H,1,5,10-12H2,2-3H3,(H2,25,31)(H,26,30).

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

ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 594.51 g/mol, XLogP of 4.18, 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-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 21166770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).