[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate

C20H17Cl2NO3S — CID 3355777

IUPAC[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccsc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO3S/c1-12-7-16(13(2)23(12)15-3-4-17(21)18(22)9-15)19(24)10-26-20(25)8-14-5-6-27-11-14/h3-7,9,11H,8,10H2,1-2H3
InChIKeySJUBLGOMXNPTCR-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.43
Rot. Bonds6

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

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 3355777) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID3355777
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Name[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccsc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO3S/c1-12-7-16(13(2)23(12)15-3-4-17(21)18(22)9-15)19(24)10-26-20(25)8-14-5-6-27-11-14/h3-7,9,11H,8,10H2,1-2H3
InChIKeySJUBLGOMXNPTCR-UHFFFAOYSA-N
XLogP5.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 3888676
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3372169
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2403270
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate
CID 16506941
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727149
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-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3889598
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904842
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449682

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate (CID 3355777) is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate is Cc1cc(C(=O)COC(=O)Cc2ccsc2)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-thiophen-3-ylacetate?
The InChIKey is SJUBLGOMXNPTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c1-12-7-16(13(2)23(12)15-3-4-17(21)18(22)9-15)19(24)10-26-20(25)8-14-5-6-27-11-14/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 422.33 g/mol, XLogP of 5.43, 6 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-thiophen-3-ylacetate is sourced from PubChem (CID 3355777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).