methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C26H24Cl2N4O4S2 — CID 17268705

About methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 17268705) has the molecular formula C26H24Cl2N4O4S2 and a molecular weight of 591.54 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
• PubChem CID: 17268705
• Molecular Formula: C26H24Cl2N4O4S2
• Molecular Weight: 591.54 g/mol
• Exact Mass: 590.06
• IUPAC Name: methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C26H24Cl2N4O4S2/c1-4-32-23(15(2)36-20-8-6-5-7-19(20)28)30-31-26(32)38-14-21(33)29-24-22(25(34)35-3)18(13-37-24)16-9-11-17(27)12-10-16/h5-13,15H,4,14H2,1-3H3,(H,29,33)
• InChIKey: UVBSKZBGCBNJKS-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 17268705) is methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1C(C)Oc1ccccc1Cl.

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

The InChIKey is UVBSKZBGCBNJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4S2/c1-4-32-23(15(2)36-20-8-6-5-7-19(20)28)30-31-26(32)38-14-21(33)29-24-22(25(34)35-3)18(13-37-24)16-9-11-17(27)12-10-16/h5-13,15H,4,14H2,1-3H3,(H,29,33).

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

methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 591.54 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 17268705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).