methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H31NO4S — CID 19207347

About methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19207347) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19207347
• Molecular Formula: C24H31NO4S
• Molecular Weight: 429.58 g/mol
• Exact Mass: 429.20
• IUPAC Name: methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C24H31NO4S/c1-15(2)17-8-10-18(11-9-17)29-13-5-6-21(26)25-23-22(24(27)28-4)19-12-7-16(3)14-20(19)30-23/h8-11,15-16H,5-7,12-14H2,1-4H3,(H,25,26)
• InChIKey: MDWJODQLYJYRJU-UHFFFAOYSA-N
• XLogP: 5.58
• 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	5.58
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 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19207347) is methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2)sc2c1CCC(C)C2.

What is the InChIKey of methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MDWJODQLYJYRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-15(2)17-8-10-18(11-9-17)29-13-5-6-21(26)25-23-22(24(27)28-4)19-12-7-16(3)14-20(19)30-23/h8-11,15-16H,5-7,12-14H2,1-4H3,(H,25,26).

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

methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19207347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).