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

C21H20ClNO2S — CID 4553879

IUPAC2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C21H20ClNO2S/c1-14-12-18(20(24)13-26-21-7-5-4-6-19(21)22)15(2)23(14)16-8-10-17(25-3)11-9-16/h4-12H,13H2,1-3H3
InChIKeyXHXZPPBUGKJYTL-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.73
Rot. Bonds6

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

2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4553879) has the molecular formula C21H20ClNO2S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4553879
Molecular FormulaC21H20ClNO2S
Molecular Weight385.92 g/mol
Exact Mass385.09
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C21H20ClNO2S/c1-14-12-18(20(24)13-26-21-7-5-4-6-19(21)22)15(2)23(14)16-8-10-17(25-3)11-9-16/h4-12H,13H2,1-3H3
InChIKeyXHXZPPBUGKJYTL-UHFFFAOYSA-N
XLogP5.73
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.73
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-(2,5-dichlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3312316
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4211864
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 982831
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 2475379
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2125900
2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4223293
3-butyl-2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3946686

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4553879) is 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(-n2c(C)cc(C(=O)CSc3ccccc3Cl)c2C)cc1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XHXZPPBUGKJYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2S/c1-14-12-18(20(24)13-26-21-7-5-4-6-19(21)22)15(2)23(14)16-8-10-17(25-3)11-9-16/h4-12H,13H2,1-3H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 385.92 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4553879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).