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

C19H20N4O3S4 — CID 55996516

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

ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 55996516) has the molecular formula C19H20N4O3S4 and a molecular weight of 480.66 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• PubChem CID: 55996516
• Molecular Formula: C19H20N4O3S4
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.04
• IUPAC Name: ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(N2CCCC2)s1
• InChI: InChI=1S/C19H20N4O3S4/c1-2-26-17(25)15-12(13-6-5-9-27-13)10-28-16(15)20-14(24)11-29-19-22-21-18(30-19)23-7-3-4-8-23/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,20,24)
• InChIKey: RNVGQUYJCWTCIP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	4.84
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-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 55996516) is ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(N2CCCC2)s1.

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

The InChIKey is RNVGQUYJCWTCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S4/c1-2-26-17(25)15-12(13-6-5-9-27-13)10-28-16(15)20-14(24)11-29-19-22-21-18(30-19)23-7-3-4-8-23/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,20,24).

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

ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 480.66 g/mol, XLogP of 4.84, 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-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 55996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).