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

C21H23N3O4S — CID 129277820

IUPAC2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CS(=O)(=O)C4)CC1)CNC2=O
InChIInChI=1S/C21H23N3O4S/c1-13-8-18-19(10-22-21(18)25)23-20(13)24-6-4-16(5-7-24)28-17-3-2-14-11-29(26,27)12-15(14)9-17/h2-3,8-9,16H,4-7,10-12H2,1H3,(H,22,25)
InChIKeyFHNXRHWFABGVIZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.11
Rot. Bonds3

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

2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277820) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129277820
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CS(=O)(=O)C4)CC1)CNC2=O
InChIInChI=1S/C21H23N3O4S/c1-13-8-18-19(10-22-21(18)25)23-20(13)24-6-4-16(5-7-24)28-17-3-2-14-11-29(26,27)12-15(14)9-17/h2-3,8-9,16H,4-7,10-12H2,1H3,(H,22,25)
InChIKeyFHNXRHWFABGVIZ-UHFFFAOYSA-N
XLogP2.11
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-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-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 129277820) is 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CS(=O)(=O)C4)CC1)CNC2=O.
What is the InChIKey of 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FHNXRHWFABGVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-8-18-19(10-22-21(18)25)23-20(13)24-6-4-16(5-7-24)28-17-3-2-14-11-29(26,27)12-15(14)9-17/h2-3,8-9,16H,4-7,10-12H2,1H3,(H,22,25).
What are the key properties of 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 413.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).