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

C25H21Cl2FN4O4S2 — CID 17304910

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

methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 17304910) has the molecular formula C25H21Cl2FN4O4S2 and a molecular weight of 595.51 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• PubChem CID: 17304910
• Molecular Formula: C25H21Cl2FN4O4S2
• Molecular Weight: 595.51 g/mol
• Exact Mass: 594.04
• IUPAC Name: methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• SMILES: CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC
• InChI: InChI=1S/C25H21Cl2FN4O4S2/c1-3-32-20(11-36-19-10-15(26)6-9-18(19)27)30-31-25(32)38-13-21(33)29-23-22(24(34)35-2)17(12-37-23)14-4-7-16(28)8-5-14/h4-10,12H,3,11,13H2,1-2H3,(H,29,33)
• InChIKey: HHOHLHBJADLKDZ-UHFFFAOYSA-N
• XLogP: 6.57
• 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	595.51
LogP ≤ 5	6.57
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-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 17304910) is methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC.

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

The InChIKey is HHOHLHBJADLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O4S2/c1-3-32-20(11-36-19-10-15(26)6-9-18(19)27)30-31-25(32)38-13-21(33)29-23-22(24(34)35-2)17(12-37-23)14-4-7-16(28)8-5-14/h4-10,12H,3,11,13H2,1-2H3,(H,29,33).

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

methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 595.51 g/mol, XLogP of 6.57, 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-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 17304910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).