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

C20H16N4O4S3 — CID 3551091

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

ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 3551091) has the molecular formula C20H16N4O4S3 and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• PubChem CID: 3551091
• Molecular Formula: C20H16N4O4S3
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.03
• IUPAC Name: ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2cccnc2)o1
• InChI: InChI=1S/C20H16N4O4S3/c1-2-27-19(26)16-13(14-6-4-8-29-14)10-30-18(16)22-15(25)11-31-20-24-23-17(28-20)12-5-3-7-21-9-12/h3-10H,2,11H2,1H3,(H,22,25)
• InChIKey: OWMWLPNIFDZPHO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 107.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 3551091) is ethyl 2-[[2-[(5-pyridin-3-yl-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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2cccnc2)o1.

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

The InChIKey is OWMWLPNIFDZPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S3/c1-2-27-19(26)16-13(14-6-4-8-29-14)10-30-18(16)22-15(25)11-31-20-24-23-17(28-20)12-5-3-7-21-9-12/h3-10H,2,11H2,1H3,(H,22,25).

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

ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 3551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).