1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H21ClF2N2O4S — CID 22048215

IUPAC1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CC(C)(C)C(=O)C4(F)F)cc1
InChIInChI=1S/C25H21ClF2N2O4S/c1-24(2)10-14-19-18(12-4-6-13(34-3)7-5-12)20(26)15(11-30-16(31)8-9-17(30)32)29-22(19)35-21(14)25(27,28)23(24)33/h4-7H,8-11H2,1-3H3
InChIKeyAPEWGOAOYUQPAS-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.52
Rot. Bonds4

About 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 22048215) has the molecular formula C25H21ClF2N2O4S and a molecular weight of 518.97 g/mol. Its IUPAC name is 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID22048215
Molecular FormulaC25H21ClF2N2O4S
Molecular Weight518.97 g/mol
Exact Mass518.09
IUPAC Name1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CC(C)(C)C(=O)C4(F)F)cc1
InChIInChI=1S/C25H21ClF2N2O4S/c1-24(2)10-14-19-18(12-4-6-13(34-3)7-5-12)20(26)15(11-30-16(31)8-9-17(30)32)29-22(19)35-21(14)25(27,28)23(24)33/h4-7H,8-11H2,1-3H3
InChIKeyAPEWGOAOYUQPAS-UHFFFAOYSA-N
XLogP5.52
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 22048215) is 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CC(C)(C)C(=O)C4(F)F)cc1.
What is the InChIKey of 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is APEWGOAOYUQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O4S/c1-24(2)10-14-19-18(12-4-6-13(34-3)7-5-12)20(26)15(11-30-16(31)8-9-17(30)32)29-22(19)35-21(14)25(27,28)23(24)33/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 518.97 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-8,8-difluoro-4-(4-methoxyphenyl)-6,6-dimethyl-7-oxo-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22048215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).