4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid

C17H15N3O8S — CID 169327113

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
SMILESCCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H15N3O8S/c1-3-29(26,27)11-4-7(17(24)25)10(28-2)6-9(11)20-12(21)5-8-13(14(20)18)16(23)19-15(8)22/h4-6H,3,18H2,1-2H3,(H,24,25)(H,19,22,23)
InChIKeyOVSFUEMSXRKWLP-UHFFFAOYSA-N
MW421.39 g/mol
LogP-0.20
Rot. Bonds5

About 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid (PubChem CID 169327113) has the molecular formula C17H15N3O8S and a molecular weight of 421.39 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
PubChem CID169327113
Molecular FormulaC17H15N3O8S
Molecular Weight421.39 g/mol
Exact Mass421.06
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
SMILESCCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H15N3O8S/c1-3-29(26,27)11-4-7(17(24)25)10(28-2)6-9(11)20-12(21)5-8-13(14(20)18)16(23)19-15(8)22/h4-6H,3,18H2,1-2H3,(H,24,25)(H,19,22,23)
InChIKeyOVSFUEMSXRKWLP-UHFFFAOYSA-N
XLogP-0.20
TPSA174.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
CID 169331357
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
CID 169330978
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
CID 169326848
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
CID 169330728

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid (CID 169327113) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid is CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid?
The InChIKey is OVSFUEMSXRKWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O8S/c1-3-29(26,27)11-4-7(17(24)25)10(28-2)6-9(11)20-12(21)5-8-13(14(20)18)16(23)19-15(8)22/h4-6H,3,18H2,1-2H3,(H,24,25)(H,19,22,23).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid has a molecular weight of 421.39 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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)-5-ethylsulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 169327113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).