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

C23H21N3O6S2 — CID 169330236

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C23H21N3O6S2/c1-23(2,3)12-4-6-13(7-5-12)33-17-10-14(34(30,31)32)8-9-16(17)26-18(27)11-15-19(20(26)24)22(29)25-21(15)28/h4-11H,24H2,1-3H3,(H,25,28,29)(H,30,31,32)
InChIKeyHGTRUYKSUGSKGI-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.00
Rot. Bonds4

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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid (PubChem CID 169330236) has the molecular formula C23H21N3O6S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
PubChem CID169330236
Molecular FormulaC23H21N3O6S2
Molecular Weight499.57 g/mol
Exact Mass499.09
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C23H21N3O6S2/c1-23(2,3)12-4-6-13(7-5-12)33-17-10-14(34(30,31)32)8-9-16(17)26-18(27)11-15-19(20(26)24)22(29)25-21(15)28/h4-11H,24H2,1-3H3,(H,25,28,29)(H,30,31,32)
InChIKeyHGTRUYKSUGSKGI-UHFFFAOYSA-N
XLogP3.00
TPSA148.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 124926997
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
CID 169331497
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid (CID 169330236) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid is CC(C)(C)c1ccc(Sc2cc(S(=O)(=O)O)ccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
The InChIKey is HGTRUYKSUGSKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S2/c1-23(2,3)12-4-6-13(7-5-12)33-17-10-14(34(30,31)32)8-9-16(17)26-18(27)11-15-19(20(26)24)22(29)25-21(15)28/h4-11H,24H2,1-3H3,(H,25,28,29)(H,30,31,32).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid has a molecular weight of 499.57 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid is sourced from PubChem (CID 169330236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).