[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C19H14Cl2N2O5S — CID 2403270

About [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2403270) has the molecular formula C19H14Cl2N2O5S and a molecular weight of 453.30 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
• PubChem CID: 2403270
• Molecular Formula: C19H14Cl2N2O5S
• Molecular Weight: 453.30 g/mol
• Exact Mass: 452.00
• IUPAC Name: [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H14Cl2N2O5S/c1-10-7-13(11(2)22(10)12-3-4-14(20)15(21)8-12)16(24)9-28-19(25)17-5-6-18(29-17)23(26)27/h3-8H,9H2,1-2H3
• InChIKey: HOCPCLOJZTYAJL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 91.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.30
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?

The IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2403270) is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?

The canonical SMILES for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)n1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?

The InChIKey is HOCPCLOJZTYAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5S/c1-10-7-13(11(2)22(10)12-3-4-14(20)15(21)8-12)16(24)9-28-19(25)17-5-6-18(29-17)23(26)27/h3-8H,9H2,1-2H3.

What are the key properties of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 453.30 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2403270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).