[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C26H21Cl2NO3S — CID 3372169

IUPAC[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ccc3ccccc3c2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2NO3S/c1-16-11-22(17(2)29(16)20-8-10-23(27)24(28)13-20)25(30)14-32-26(31)15-33-21-9-7-18-5-3-4-6-19(18)12-21/h3-13H,14-15H2,1-2H3
InChIKeyGLPUULKQXQHBCE-UHFFFAOYSA-N
MW498.43 g/mol
LogP7.07
Rot. Bonds7

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

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 3372169) has the molecular formula C26H21Cl2NO3S and a molecular weight of 498.43 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID3372169
Molecular FormulaC26H21Cl2NO3S
Molecular Weight498.43 g/mol
Exact Mass497.06
IUPAC Name[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ccc3ccccc3c2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2NO3S/c1-16-11-22(17(2)29(16)20-8-10-23(27)24(28)13-20)25(30)14-32-26(31)15-33-21-9-7-18-5-3-4-6-19(18)12-21/h3-13H,14-15H2,1-2H3
InChIKeyGLPUULKQXQHBCE-UHFFFAOYSA-N
XLogP7.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
CID 4569482
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795775
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3355777
[2-(2-methoxyphenyl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642063
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
phenacyl 2-naphthalen-2-ylsulfanylacetate
CID 2380984
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5217124
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 3888676
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2403270

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 3372169) is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is Cc1cc(C(=O)COC(=O)CSc2ccc3ccccc3c2)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] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is GLPUULKQXQHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO3S/c1-16-11-22(17(2)29(16)20-8-10-23(27)24(28)13-20)25(30)14-32-26(31)15-33-21-9-7-18-5-3-4-6-19(18)12-21/h3-13H,14-15H2,1-2H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 498.43 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 3372169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).