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

C34H31NO6S2 — CID 110503290

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

4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 110503290) has the molecular formula C34H31NO6S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-phenoxyethyl) 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-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 110503290
• Molecular Formula: C34H31NO6S2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.16
• IUPAC Name: 4-O-ethyl 2-O-(2-phenoxyethyl) 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)OCCOc2ccccc2)c1C
• InChI: InChI=1S/C34H31NO6S2/c1-4-39-33(37)28-22(3)29(34(38)41-19-18-40-24-10-6-5-7-11-24)43-32(28)35-31(36)30-26(20-23-16-14-21(2)15-17-23)25-12-8-9-13-27(25)42-30/h5-17H,4,18-20H2,1-3H3,(H,35,36)
• InChIKey: XUZWYFCXLIWLDA-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	7.84
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-phenoxyethyl) 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-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 110503290) is 4-O-ethyl 2-O-(2-phenoxyethyl) 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-phenoxyethyl) 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-phenoxyethyl) 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)OCCOc2ccccc2)c1C.

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

The InChIKey is XUZWYFCXLIWLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO6S2/c1-4-39-33(37)28-22(3)29(34(38)41-19-18-40-24-10-6-5-7-11-24)43-32(28)35-31(36)30-26(20-23-16-14-21(2)15-17-23)25-12-8-9-13-27(25)42-30/h5-17H,4,18-20H2,1-3H3,(H,35,36).

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

4-O-ethyl 2-O-(2-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 613.76 g/mol, XLogP of 7.84, 11 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-phenoxyethyl) 3-methyl-5-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 110503290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).