ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C27H24N4O3S3 — CID 2241352

About ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2241352) has the molecular formula C27H24N4O3S3 and a molecular weight of 548.72 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 2241352
• Molecular Formula: C27H24N4O3S3
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.10
• IUPAC Name: ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CSc1nnc2scc(-c3ccccc3)n12
• InChI: InChI=1S/C27H24N4O3S3/c1-4-34-25(33)23-20(19-11-10-16(2)17(3)12-19)13-35-24(23)28-22(32)15-37-27-30-29-26-31(27)21(14-36-26)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3,(H,28,32)
• InChIKey: NFNOLJCCYWYKMF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	6.71
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 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 2241352) is ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CSc1nnc2scc(-c3ccccc3)n12.

What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is NFNOLJCCYWYKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S3/c1-4-34-25(33)23-20(19-11-10-16(2)17(3)12-19)13-35-24(23)28-22(32)15-37-27-30-29-26-31(27)21(14-36-26)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3,(H,28,32).

What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 548.72 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3,4-dimethylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2241352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).