1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C20H18ClNO4S — CID 110565515

IUPAC1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCCO)C(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C20H18ClNO4S/c1-26-16-9-5-3-7-14(16)17-18(27-11-10-23)20(25)22(19(17)24)12-13-6-2-4-8-15(13)21/h2-9,23H,10-12H2,1H3
InChIKeyWXSFNDBBWZJYPO-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.35
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110565515) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110565515
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCCO)C(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C20H18ClNO4S/c1-26-16-9-5-3-7-14(16)17-18(27-11-10-23)20(25)22(19(17)24)12-13-6-2-4-8-15(13)21/h2-9,23H,10-12H2,1H3
InChIKeyWXSFNDBBWZJYPO-UHFFFAOYSA-N
XLogP3.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110565515) is 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(SCCO)C(=O)N(Cc2ccccc2Cl)C1=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WXSFNDBBWZJYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-26-16-9-5-3-7-14(16)17-18(27-11-10-23)20(25)22(19(17)24)12-13-6-2-4-8-15(13)21/h2-9,23H,10-12H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 403.89 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).