Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate

C₁₃H₂₂N₂O₃S₂ — CID 103506442

About Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate

Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate (PubChem CID 103506442) has the molecular formula C₁₃H₂₂N₂O₃S₂ and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
• PubChem CID: 103506442
• Molecular Formula: C₁₃H₂₂N₂O₃S₂
• Molecular Weight: 318.46 g/mol
• Exact Mass: 318.11
• IUPAC Name: ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NCCOC(C)C)c(SC)c1N
• InChI: InChI=1S/C13H22N2O3S2/c1-5-17-13(16)11-9(14)10(19-4)12(20-11)15-6-7-18-8(2)3/h8,15H,5-7,14H2,1-4H3
• InChIKey: PIVZTAKSIUILDG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?

The IUPAC name of Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate (CID 103506442) is ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate.

What is the SMILES notation for Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?

The canonical SMILES for Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NCCOC(C)C)c(SC)c1N.

What is the InChIKey of Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?

The InChIKey is PIVZTAKSIUILDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-5-17-13(16)11-9(14)10(19-4)12(20-11)15-6-7-18-8(2)3/h8,15H,5-7,14H2,1-4H3.

What are the key properties of Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?

Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103506442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103506442 — identifiers, structure, computed properties (public domain)

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