[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C25H21Cl2NO3S — CID 5237469

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 5237469) has the molecular formula C25H21Cl2NO3S and a molecular weight of 486.42 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 5237469
• Molecular Formula: C25H21Cl2NO3S
• Molecular Weight: 486.42 g/mol
• Exact Mass: 485.06
• IUPAC Name: [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C)cc1C
• InChI: InChI=1S/C25H21Cl2NO3S/c1-13-5-7-18(9-14(13)2)28-15(3)10-20(16(28)4)21(29)12-31-25(30)24-23(27)19-8-6-17(26)11-22(19)32-24/h5-11H,12H2,1-4H3
• InChIKey: PRBLEODBXPYYKM-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 48.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 5237469) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C)cc1C.

What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The InChIKey is PRBLEODBXPYYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO3S/c1-13-5-7-18(9-14(13)2)28-15(3)10-20(16(28)4)21(29)12-31-25(30)24-23(27)19-8-6-17(26)11-22(19)32-24/h5-11H,12H2,1-4H3.

What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 486.42 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 5237469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).