ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C21H16N4O6S3 — CID 3494568

About ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 3494568) has the molecular formula C21H16N4O6S3 and a molecular weight of 516.58 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• PubChem CID: 3494568
• Molecular Formula: C21H16N4O6S3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.02
• IUPAC Name: ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C21H16N4O6S3/c1-2-30-20(27)17-14(15-4-3-9-32-15)10-33-19(17)22-16(26)11-34-21-24-23-18(31-21)12-5-7-13(8-6-12)25(28)29/h3-10H,2,11H2,1H3,(H,22,26)
• InChIKey: VKBKHCJRAOCQAC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 137.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 3494568) is ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The InChIKey is VKBKHCJRAOCQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6S3/c1-2-30-20(27)17-14(15-4-3-9-32-15)10-33-19(17)22-16(26)11-34-21-24-23-18(31-21)12-5-7-13(8-6-12)25(28)29/h3-10H,2,11H2,1H3,(H,22,26).

What are the key properties of ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 3494568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).