ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H30ClNO4S — CID 4617337

About ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4617337) has the molecular formula C24H30ClNO4S and a molecular weight of 464.03 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4617337
• Molecular Formula: C24H30ClNO4S
• Molecular Weight: 464.03 g/mol
• Exact Mass: 463.16
• IUPAC Name: ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CCC(CC)C2
• InChI: InChI=1S/C24H30ClNO4S/c1-4-16-8-10-18-20(14-16)31-23(22(18)24(28)29-5-2)26-21(27)7-6-12-30-19-11-9-17(25)13-15(19)3/h9,11,13,16H,4-8,10,12,14H2,1-3H3,(H,26,27)
• InChIKey: FWEJOFUPMHRRHE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.03
LogP ≤ 5	6.20
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-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4617337) is ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CCC(CC)C2.

What is the InChIKey of ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FWEJOFUPMHRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO4S/c1-4-16-8-10-18-20(14-16)31-23(22(18)24(28)29-5-2)26-21(27)7-6-12-30-19-11-9-17(25)13-15(19)3/h9,11,13,16H,4-8,10,12,14H2,1-3H3,(H,26,27).

What are the key properties of ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 464.03 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4617337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).