2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C22H16F2N2O3S — CID 140736338

IUPAC2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc4c(c3)CS(=O)(=O)C4)c21
InChIInChI=1S/C22H16F2N2O3S/c23-16-2-1-3-17(24)21(16)18-8-14(20-19(26-18)9-25-22(20)27)6-12-4-5-13-10-30(28,29)11-15(13)7-12/h1-5,7-8H,6,9-11H2,(H,25,27)
InChIKeyYVQXVZZPTVVWBT-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.29
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 140736338) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID140736338
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Name2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc4c(c3)CS(=O)(=O)C4)c21
InChIInChI=1S/C22H16F2N2O3S/c23-16-2-1-3-17(24)21(16)18-8-14(20-19(26-18)9-25-22(20)27)6-12-4-5-13-10-30(28,29)11-15(13)7-12/h1-5,7-8H,6,9-11H2,(H,25,27)
InChIKeyYVQXVZZPTVVWBT-UHFFFAOYSA-N
XLogP3.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 140736338) is 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc4c(c3)CS(=O)(=O)C4)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YVQXVZZPTVVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c23-16-2-1-3-17(24)21(16)18-8-14(20-19(26-18)9-25-22(20)27)6-12-4-5-13-10-30(28,29)11-15(13)7-12/h1-5,7-8H,6,9-11H2,(H,25,27).
What are the key properties of 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 426.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 140736338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).