1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C20H18ClNO4S — CID 110566727

IUPAC1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCCO)C(=O)N(c2cccc(Cl)c2C)C1=O
InChIInChI=1S/C20H18ClNO4S/c1-12-14(21)7-5-8-15(12)22-19(24)17(18(20(22)25)27-11-10-23)13-6-3-4-9-16(13)26-2/h3-9,23H,10-11H2,1-2H3
InChIKeyJPMZGROUQPWVKR-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.67
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566727) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566727
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCCO)C(=O)N(c2cccc(Cl)c2C)C1=O
InChIInChI=1S/C20H18ClNO4S/c1-12-14(21)7-5-8-15(12)22-19(24)17(18(20(22)25)27-11-10-23)13-6-3-4-9-16(13)26-2/h3-9,23H,10-11H2,1-2H3
InChIKeyJPMZGROUQPWVKR-UHFFFAOYSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560537
1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565515
1-(3-chloro-2-methylphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566706
1-(2-chlorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567863
3-ethylsulfanyl-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110567352
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567547
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579756
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567546
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567109

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566727) is 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(SCCO)C(=O)N(c2cccc(Cl)c2C)C1=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JPMZGROUQPWVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-12-14(21)7-5-8-15(12)22-19(24)17(18(20(22)25)27-11-10-23)13-6-3-4-9-16(13)26-2/h3-9,23H,10-11H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 403.89 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).