1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C23H16ClFN2O4S — CID 22048200

IUPAC1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(F)c(O)ccc4c23)cc1
InChIInChI=1S/C23H16ClFN2O4S/c1-31-12-4-2-11(3-5-12)18-19-13-6-7-15(28)21(25)22(13)32-23(19)26-14(20(18)24)10-27-16(29)8-9-17(27)30/h2-7,28H,8-10H2,1H3
InChIKeyWCYZDKUUISVCCS-UHFFFAOYSA-N
MW470.91 g/mol
LogP5.27
Rot. Bonds4

About 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 22048200) has the molecular formula C23H16ClFN2O4S and a molecular weight of 470.91 g/mol. Its IUPAC name is 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID22048200
Molecular FormulaC23H16ClFN2O4S
Molecular Weight470.91 g/mol
Exact Mass470.05
IUPAC Name1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(F)c(O)ccc4c23)cc1
InChIInChI=1S/C23H16ClFN2O4S/c1-31-12-4-2-11(3-5-12)18-19-13-6-7-15(28)21(25)22(13)32-23(19)26-14(20(18)24)10-27-16(29)8-9-17(27)30/h2-7,28H,8-10H2,1H3
InChIKeyWCYZDKUUISVCCS-UHFFFAOYSA-N
XLogP5.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 22048200) is 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(F)c(O)ccc4c23)cc1.
What is the InChIKey of 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is WCYZDKUUISVCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O4S/c1-31-12-4-2-11(3-5-12)18-19-13-6-7-15(28)21(25)22(13)32-23(19)26-14(20(18)24)10-27-16(29)8-9-17(27)30/h2-7,28H,8-10H2,1H3.
What are the key properties of 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 470.91 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-8-fluoro-7-hydroxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22048200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).