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

C28H29ClN4O4S2 — CID 19638998

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19638998) has the molecular formula C28H29ClN4O4S2 and a molecular weight of 585.15 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19638998
• Molecular Formula: C28H29ClN4O4S2
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.13
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCc1ccc(OC(C)c2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2CC)cc1
• InChI: InChI=1S/C28H29ClN4O4S2/c1-5-18-7-13-21(14-8-18)37-17(3)25-31-32-28(33(25)6-2)39-16-23(34)30-26-24(27(35)36-4)22(15-38-26)19-9-11-20(29)12-10-19/h7-15,17H,5-6,16H2,1-4H3,(H,30,34)
• InChIKey: HCONMJZKPXMORP-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.90
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 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19638998) is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCc1ccc(OC(C)c2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2CC)cc1.

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

The InChIKey is HCONMJZKPXMORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S2/c1-5-18-7-13-21(14-8-18)37-17(3)25-31-32-28(33(25)6-2)39-16-23(34)30-26-24(27(35)36-4)22(15-38-26)19-9-11-20(29)12-10-19/h7-15,17H,5-6,16H2,1-4H3,(H,30,34).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 585.15 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19638998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).