ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate

C19H17ClN4O5S3 — CID 2448230

About ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate

ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate (PubChem CID 2448230) has the molecular formula C19H17ClN4O5S3 and a molecular weight of 513.02 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate
• PubChem CID: 2448230
• Molecular Formula: C19H17ClN4O5S3
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.00
• IUPAC Name: ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)CSc1nnc(N)s1
• InChI: InChI=1S/C19H17ClN4O5S3/c1-2-28-17(27)15-11(10-5-3-4-6-12(10)20)8-30-16(15)22-13(25)7-29-14(26)9-31-19-24-23-18(21)32-19/h3-6,8H,2,7,9H2,1H3,(H2,21,23)(H,22,25)
• InChIKey: XHYPFRGLVZWUCH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate (CID 2448230) is ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)CSc1nnc(N)s1.

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

The InChIKey is XHYPFRGLVZWUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S3/c1-2-28-17(27)15-11(10-5-3-4-6-12(10)20)8-30-16(15)22-13(25)7-29-14(26)9-31-19-24-23-18(21)32-19/h3-6,8H,2,7,9H2,1H3,(H2,21,23)(H,22,25).

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

ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 513.02 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]oxyacetyl]amino]-4-(2-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2448230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).