4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C29H29NO6S2 — CID 110503276

About 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 110503276) has the molecular formula C29H29NO6S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 110503276
• Molecular Formula: C29H29NO6S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.14
• IUPAC Name: 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)sc(C(=O)OCCOC)c1C
• InChI: InChI=1S/C29H29NO6S2/c1-5-35-28(32)23-18(3)24(29(33)36-15-14-34-4)38-27(23)30-26(31)25-21(16-19-12-10-17(2)11-13-19)20-8-6-7-9-22(20)37-25/h6-13H,5,14-16H2,1-4H3,(H,30,31)
• InChIKey: PMYJKAOAJFBHBP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 110503276) is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)sc(C(=O)OCCOC)c1C.

What is the InChIKey of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is PMYJKAOAJFBHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6S2/c1-5-35-28(32)23-18(3)24(29(33)36-15-14-34-4)38-27(23)30-26(31)25-21(16-19-12-10-17(2)11-13-19)20-8-6-7-9-22(20)37-25/h6-13H,5,14-16H2,1-4H3,(H,30,31).

What are the key properties of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 551.69 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 110503276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).