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

C24H18ClFN2O4S — CID 22048220

IUPAC1-[[3-chloro-8-fluoro-7-methoxy-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(OC)ccc4c23)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-31-13-5-3-12(4-6-13)19-20-14-7-8-16(32-2)22(26)23(14)33-24(20)27-15(21(19)25)11-28-17(29)9-10-18(28)30/h3-8H,9-11H2,1-2H3
InChIKeyOJMNUXNMLDRLPG-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.58
Rot. Bonds5

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

1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 22048220) has the molecular formula C24H18ClFN2O4S and a molecular weight of 484.94 g/mol. Its IUPAC name is 1-[[3-chloro-8-fluoro-7-methoxy-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-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID22048220
Molecular FormulaC24H18ClFN2O4S
Molecular Weight484.94 g/mol
Exact Mass484.07
IUPAC Name1-[[3-chloro-8-fluoro-7-methoxy-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(OC)ccc4c23)cc1
InChIInChI=1S/C24H18ClFN2O4S/c1-31-13-5-3-12(4-6-13)19-20-14-7-8-16(32-2)22(26)23(14)33-24(20)27-15(21(19)25)11-28-17(29)9-10-18(28)30/h3-8H,9-11H2,1-2H3
InChIKeyOJMNUXNMLDRLPG-UHFFFAOYSA-N
XLogP5.58
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.58
H-Bond Donors ≤ 50
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-methoxy-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-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 22048220) is 1-[[3-chloro-8-fluoro-7-methoxy-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-methoxy-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-methoxy-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(OC)ccc4c23)cc1.
What is the InChIKey of 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is OJMNUXNMLDRLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S/c1-31-13-5-3-12(4-6-13)19-20-14-7-8-16(32-2)22(26)23(14)33-24(20)27-15(21(19)25)11-28-17(29)9-10-18(28)30/h3-8H,9-11H2,1-2H3.
What are the key properties of 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 484.94 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-8-fluoro-7-methoxy-4-(4-methoxyphenyl)-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22048220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).