ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

C33H32N4O3S2 — CID 2465048

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

ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2465048) has the molecular formula C33H32N4O3S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• PubChem CID: 2465048
• Molecular Formula: C33H32N4O3S2
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.19
• IUPAC Name: ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1
• InChI: InChI=1S/C33H32N4O3S2/c1-5-40-31(39)26-20-27(22-12-8-6-9-13-22)42-30(26)34-28(38)21-41-32-36-35-29(37(32)25-14-10-7-11-15-25)23-16-18-24(19-17-23)33(2,3)4/h6-20H,5,21H2,1-4H3,(H,34,38)
• InChIKey: PZFRZRXJJJJSFH-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2465048) is ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1.

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

The InChIKey is PZFRZRXJJJJSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S2/c1-5-40-31(39)26-20-27(22-12-8-6-9-13-22)42-30(26)34-28(38)21-41-32-36-35-29(37(32)25-14-10-7-11-15-25)23-16-18-24(19-17-23)33(2,3)4/h6-20H,5,21H2,1-4H3,(H,34,38).

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

ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 596.78 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2465048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).