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

C16H14N4O5S — CID 169330458

IUPAC4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCCSc1ccc([N+](=O)[O-])c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C16H14N4O5S/c1-2-5-26-8-3-4-10(20(24)25)11(6-8)19-12(21)7-9-13(14(19)17)16(23)18-15(9)22/h3-4,6-7H,2,5,17H2,1H3,(H,18,22,23)
InChIKeyCPLZYIAKUVRZCK-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.71
Rot. Bonds5

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

4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330458) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330458
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCCSc1ccc([N+](=O)[O-])c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C16H14N4O5S/c1-2-5-26-8-3-4-10(20(24)25)11(6-8)19-12(21)7-9-13(14(19)17)16(23)18-15(9)22/h3-4,6-7H,2,5,17H2,1H3,(H,18,22,23)
InChIKeyCPLZYIAKUVRZCK-UHFFFAOYSA-N
XLogP1.71
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330525
4-amino-5-(4-bromo-2,3-dimethyl-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327237
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330079
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-3-nitrobenzoic acid
CID 169330893

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330458) is 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CCCSc1ccc([N+](=O)[O-])c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is CPLZYIAKUVRZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-2-5-26-8-3-4-10(20(24)25)11(6-8)19-12(21)7-9-13(14(19)17)16(23)18-15(9)22/h3-4,6-7H,2,5,17H2,1H3,(H,18,22,23).
What are the key properties of 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 374.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).