4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C16H15N3O5S — CID 169330091

IUPAC4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(S(C)(=O)=O)c(C)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H15N3O5S/c1-7-4-5-10(25(3,23)24)8(2)13(7)19-11(20)6-9-12(14(19)17)16(22)18-15(9)21/h4-6H,17H2,1-3H3,(H,18,21,22)
InChIKeyNCYHVOGYWJRKFI-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.32
Rot. Bonds2

About 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330091) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330091
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(S(C)(=O)=O)c(C)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H15N3O5S/c1-7-4-5-10(25(3,23)24)8(2)13(7)19-11(20)6-9-12(14(19)17)16(22)18-15(9)21/h4-6H,17H2,1-3H3,(H,18,21,22)
InChIKeyNCYHVOGYWJRKFI-UHFFFAOYSA-N
XLogP0.32
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327740
4-amino-5-(7-methylquinolin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329380
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile
CID 169327950
4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331055
4-amino-5-[3-(3-methylpiperidin-1-yl)-4-methylsulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328608
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
CID 169327191
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330091) is 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1ccc(S(C)(=O)=O)c(C)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is NCYHVOGYWJRKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-7-4-5-10(25(3,23)24)8(2)13(7)19-11(20)6-9-12(14(19)17)16(22)18-15(9)21/h4-6H,17H2,1-3H3,(H,18,21,22).
What are the key properties of 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 361.38 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).