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

C22H14N4O3S — CID 169330161

IUPAC4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(-c3nc(-c4ccccc4)cs3)c1)C(=O)NC2=O
InChIInChI=1S/C22H14N4O3S/c23-19-18-15(20(28)25-21(18)29)10-17(27)26(19)14-8-4-7-13(9-14)22-24-16(11-30-22)12-5-2-1-3-6-12/h1-11H,23H2,(H,25,28,29)
InChIKeyAYWOHJVNQMIEHA-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.09
Rot. Bonds3

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

4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330161) has the molecular formula C22H14N4O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330161
Molecular FormulaC22H14N4O3S
Molecular Weight414.45 g/mol
Exact Mass414.08
IUPAC Name4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(-c3nc(-c4ccccc4)cs3)c1)C(=O)NC2=O
InChIInChI=1S/C22H14N4O3S/c23-19-18-15(20(28)25-21(18)29)10-17(27)26(19)14-8-4-7-13(9-14)22-24-16(11-30-22)12-5-2-1-3-6-12/h1-11H,23H2,(H,25,28,29)
InChIKeyAYWOHJVNQMIEHA-UHFFFAOYSA-N
XLogP3.09
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330471
4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329021
4-amino-5-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331428
4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327920
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
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-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
CID 169329692
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
CID 169327797
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
4-amino-5-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330737

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330161) is 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(-c3nc(-c4ccccc4)cs3)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is AYWOHJVNQMIEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3S/c23-19-18-15(20(28)25-21(18)29)10-17(27)26(19)14-8-4-7-13(9-14)22-24-16(11-30-22)12-5-2-1-3-6-12/h1-11H,23H2,(H,25,28,29).
What are the key properties of 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 414.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).