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

C25H23ClN4O4S2 — CID 19631833

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

ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19631833) has the molecular formula C25H23ClN4O4S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19631833
• Molecular Formula: C25H23ClN4O4S2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.08
• IUPAC Name: ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C
• InChI: InChI=1S/C25H23ClN4O4S2/c1-3-33-24(32)22-17(16-9-5-4-6-10-16)14-35-23(22)27-21(31)15-36-25-29-28-20(30(25)2)13-34-19-12-8-7-11-18(19)26/h4-12,14H,3,13,15H2,1-2H3,(H,27,31)
• InChIKey: MEXMLRSHIVACQZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.68
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 ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19631833) is ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C.

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

The InChIKey is MEXMLRSHIVACQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S2/c1-3-33-24(32)22-17(16-9-5-4-6-10-16)14-35-23(22)27-21(31)15-36-25-29-28-20(30(25)2)13-34-19-12-8-7-11-18(19)26/h4-12,14H,3,13,15H2,1-2H3,(H,27,31).

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

ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 543.07 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19631833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).