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

C27H28N4O4S2 — CID 21166209

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

ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 21166209) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 21166209
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(COc2cccc(C)c2C)n1C
• InChI: InChI=1S/C27H28N4O4S2/c1-5-34-26(33)24-20(19-11-7-6-8-12-19)15-36-25(24)28-23(32)16-37-27-30-29-22(31(27)4)14-35-21-13-9-10-17(2)18(21)3/h6-13,15H,5,14,16H2,1-4H3,(H,28,32)
• InChIKey: MEKFPAWZKHWFQV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.65
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-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 21166209) is ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)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-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(COc2cccc(C)c2C)n1C.

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

The InChIKey is MEKFPAWZKHWFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-5-34-26(33)24-20(19-11-7-6-8-12-19)15-36-25(24)28-23(32)16-37-27-30-29-22(31(27)4)14-35-21-13-9-10-17(2)18(21)3/h6-13,15H,5,14,16H2,1-4H3,(H,28,32).

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

ethyl 2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 5.65, 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-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 21166209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).