4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C15H9N5O4S — CID 169329372

IUPAC4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(Oc3nncs3)c1)C(=O)NC2=O
InChIInChI=1S/C15H9N5O4S/c16-12-11-9(13(22)18-14(11)23)5-10(21)20(12)7-2-1-3-8(4-7)24-15-19-17-6-25-15/h1-6H,16H2,(H,18,22,23)
InChIKeyAHVMIVUZHQEQMF-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.95
Rot. Bonds3

About 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329372) has the molecular formula C15H9N5O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329372
Molecular FormulaC15H9N5O4S
Molecular Weight355.34 g/mol
Exact Mass355.04
IUPAC Name4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(Oc3nncs3)c1)C(=O)NC2=O
InChIInChI=1S/C15H9N5O4S/c16-12-11-9(13(22)18-14(11)23)5-10(21)20(12)7-2-1-3-8(4-7)24-15-19-17-6-25-15/h1-6H,16H2,(H,18,22,23)
InChIKeyAHVMIVUZHQEQMF-UHFFFAOYSA-N
XLogP0.95
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328362
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
4-amino-5-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330737
ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
CID 169329828
4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330471
4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330161
4-amino-5-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330271
4-amino-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330854
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328481

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329372) is 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(Oc3nncs3)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is AHVMIVUZHQEQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O4S/c16-12-11-9(13(22)18-14(11)23)5-10(21)20(12)7-2-1-3-8(4-7)24-15-19-17-6-25-15/h1-6H,16H2,(H,18,22,23).
What are the key properties of 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 355.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).