2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H19Cl2NO2S — CID 3312316

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3cc(Cl)ccc3Cl)c2C)cc1
InChIInChI=1S/C21H19Cl2NO2S/c1-13-10-18(14(2)24(13)16-5-7-17(26-3)8-6-16)20(25)12-27-21-11-15(22)4-9-19(21)23/h4-11H,12H2,1-3H3
InChIKeyYYWOKUQYBQXXJE-UHFFFAOYSA-N
MW420.36 g/mol
LogP6.38
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 3312316) has the molecular formula C21H19Cl2NO2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID3312316
Molecular FormulaC21H19Cl2NO2S
Molecular Weight420.36 g/mol
Exact Mass419.05
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3cc(Cl)ccc3Cl)c2C)cc1
InChIInChI=1S/C21H19Cl2NO2S/c1-13-10-18(14(2)24(13)16-5-7-17(26-3)8-6-16)20(25)12-27-21-11-15(22)4-9-19(21)23/h4-11H,12H2,1-3H3
InChIKeyYYWOKUQYBQXXJE-UHFFFAOYSA-N
XLogP6.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4211864
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
1-(2,5-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218829
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4223293
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16541104
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2528117
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 5097923
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
CID 18280705

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 3312316) is 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(-n2c(C)cc(C(=O)CSc3cc(Cl)ccc3Cl)c2C)cc1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is YYWOKUQYBQXXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2S/c1-13-10-18(14(2)24(13)16-5-7-17(26-3)8-6-16)20(25)12-27-21-11-15(22)4-9-19(21)23/h4-11H,12H2,1-3H3.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 420.36 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 3312316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).