3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid

C15H11N3O7S — CID 169328651

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C15H11N3O7S/c1-26(24,25)8-3-6(15(22)23)2-7(4-8)18-10(19)5-9-11(12(18)16)14(21)17-13(9)20/h2-5H,16H2,1H3,(H,22,23)(H,17,20,21)
InChIKeyXKDJIWREQRNVET-UHFFFAOYSA-N
MW377.33 g/mol
LogP-0.60
Rot. Bonds3

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid (PubChem CID 169328651) has the molecular formula C15H11N3O7S and a molecular weight of 377.33 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid
PubChem CID169328651
Molecular FormulaC15H11N3O7S
Molecular Weight377.33 g/mol
Exact Mass377.03
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C15H11N3O7S/c1-26(24,25)8-3-6(15(22)23)2-7(4-8)18-10(19)5-9-11(12(18)16)14(21)17-13(9)20/h2-5H,16H2,1H3,(H,22,23)(H,17,20,21)
InChIKeyXKDJIWREQRNVET-UHFFFAOYSA-N
XLogP-0.60
TPSA165.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
CID 169331497
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid (CID 169328651) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid?
The InChIKey is XKDJIWREQRNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7S/c1-26(24,25)8-3-6(15(22)23)2-7(4-8)18-10(19)5-9-11(12(18)16)14(21)17-13(9)20/h2-5H,16H2,1H3,(H,22,23)(H,17,20,21).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid has a molecular weight of 377.33 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 169328651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).