ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H28BrNO4S — CID 17343368

About ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 17343368) has the molecular formula C23H28BrNO4S and a molecular weight of 494.45 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 17343368
• Molecular Formula: C23H28BrNO4S
• Molecular Weight: 494.45 g/mol
• Exact Mass: 493.09
• IUPAC Name: ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCCCCCOc1ccc(Br)cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
• InChI: InChI=1S/C23H28BrNO4S/c1-3-5-6-7-13-29-18-12-11-15(24)14-17(18)21(26)25-22-20(23(27)28-4-2)16-9-8-10-19(16)30-22/h11-12,14H,3-10,13H2,1-2H3,(H,25,26)
• InChIKey: BEXCQPMAQMTPTN-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 17343368) is ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCCCOc1ccc(Br)cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCC2.

What is the InChIKey of ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is BEXCQPMAQMTPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO4S/c1-3-5-6-7-13-29-18-12-11-15(24)14-17(18)21(26)25-22-20(23(27)28-4-2)16-9-8-10-19(16)30-22/h11-12,14H,3-10,13H2,1-2H3,(H,25,26).

What are the key properties of ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 494.45 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-bromo-2-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17343368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).