N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide

C17H23N3O5S — CID 155554055

IUPACN-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide
SMILESCCn1cc2nc(OC)c(CNC(=O)C3CCS(=O)(=O)CC3)cc2c1O
InChIInChI=1S/C17H23N3O5S/c1-3-20-10-14-13(17(20)22)8-12(16(19-14)25-2)9-18-15(21)11-4-6-26(23,24)7-5-11/h8,10-11,22H,3-7,9H2,1-2H3,(H,18,21)
InChIKeyASMBJADAJFDHNN-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.21
Rot. Bonds5

About N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide

N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 155554055) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide
PubChem CID155554055
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide
SMILESCCn1cc2nc(OC)c(CNC(=O)C3CCS(=O)(=O)CC3)cc2c1O
InChIInChI=1S/C17H23N3O5S/c1-3-20-10-14-13(17(20)22)8-12(16(19-14)25-2)9-18-15(21)11-4-6-26(23,24)7-5-11/h8,10-11,22H,3-7,9H2,1-2H3,(H,18,21)
InChIKeyASMBJADAJFDHNN-UHFFFAOYSA-N
XLogP1.21
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide 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 N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide (CID 155554055) is N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide is CCn1cc2nc(OC)c(CNC(=O)C3CCS(=O)(=O)CC3)cc2c1O.
What is the InChIKey of N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is ASMBJADAJFDHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-3-20-10-14-13(17(20)22)8-12(16(19-14)25-2)9-18-15(21)11-4-6-26(23,24)7-5-11/h8,10-11,22H,3-7,9H2,1-2H3,(H,18,21).
What are the key properties of N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide?
N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 155554055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).