methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H31NO4S — CID 54783598

About methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 54783598) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 54783598
• Molecular Formula: C24H31NO4S
• Molecular Weight: 429.58 g/mol
• Exact Mass: 429.20
• IUPAC Name: methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)sc2c1CCC2
• InChI: InChI=1S/C24H31NO4S/c1-15-10-11-16(2)18(14-15)29-13-7-12-24(3,4)23(27)25-21-20(22(26)28-5)17-8-6-9-19(17)30-21/h10-11,14H,6-9,12-13H2,1-5H3,(H,25,27)
• InChIKey: QVMHCHPWYFKLHM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.58
LogP ≤ 5	5.46
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 methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 54783598) is methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)sc2c1CCC2.

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

The InChIKey is QVMHCHPWYFKLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-15-10-11-16(2)18(14-15)29-13-7-12-24(3,4)23(27)25-21-20(22(26)28-5)17-8-6-9-19(17)30-21/h10-11,14H,6-9,12-13H2,1-5H3,(H,25,27).

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

methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 54783598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).