[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

C26H22ClNO3S — CID 4009249

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(C)n1-c1ccccc1
InChIInChI=1S/C26H22ClNO3S/c1-17-14-21(18(2)28(17)20-10-4-3-5-11-20)23(29)15-31-25(30)16-32-24-13-7-9-19-8-6-12-22(27)26(19)24/h3-14H,15-16H2,1-2H3
InChIKeyQAJZKUPOLLJITF-UHFFFAOYSA-N
MW463.99 g/mol
LogP6.42
Rot. Bonds7

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 4009249) has the molecular formula C26H22ClNO3S and a molecular weight of 463.99 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID4009249
Molecular FormulaC26H22ClNO3S
Molecular Weight463.99 g/mol
Exact Mass463.10
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(C)n1-c1ccccc1
InChIInChI=1S/C26H22ClNO3S/c1-17-14-21(18(2)28(17)20-10-4-3-5-11-20)23(29)15-31-25(30)16-32-24-13-7-9-19-8-6-12-22(27)26(19)24/h3-14H,15-16H2,1-2H3
InChIKeyQAJZKUPOLLJITF-UHFFFAOYSA-N
XLogP6.42
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate 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-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7701826
[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] 2-naphthalen-2-ylsulfanylacetate
CID 3372169
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 23740202
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4298323
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355281
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 2513008
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3379496
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7224041

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 4009249) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is Cc1cc(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is QAJZKUPOLLJITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3S/c1-17-14-21(18(2)28(17)20-10-4-3-5-11-20)23(29)15-31-25(30)16-32-24-13-7-9-19-8-6-12-22(27)26(19)24/h3-14H,15-16H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 463.99 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 4009249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).