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

C23H16N4O4S — CID 169330471

IUPAC4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cccc(-c2csc(-c3cccc(-n4c(N)c5c(cc4=O)C(=O)NC5=O)c3)n2)c1
InChIInChI=1S/C23H16N4O4S/c1-31-15-7-3-4-12(9-15)17-11-32-23(25-17)13-5-2-6-14(8-13)27-18(28)10-16-19(20(27)24)22(30)26-21(16)29/h2-11H,24H2,1H3,(H,26,29,30)
InChIKeyBCRJXBCQVPCFEY-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.10
Rot. Bonds4

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

4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330471) has the molecular formula C23H16N4O4S and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330471
Molecular FormulaC23H16N4O4S
Molecular Weight444.47 g/mol
Exact Mass444.09
IUPAC Name4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cccc(-c2csc(-c3cccc(-n4c(N)c5c(cc4=O)C(=O)NC5=O)c3)n2)c1
InChIInChI=1S/C23H16N4O4S/c1-31-15-7-3-4-12(9-15)17-11-32-23(25-17)13-5-2-6-14(8-13)27-18(28)10-16-19(20(27)24)22(30)26-21(16)29/h2-11H,24H2,1H3,(H,26,29,30)
InChIKeyBCRJXBCQVPCFEY-UHFFFAOYSA-N
XLogP3.10
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329021
3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 7148555
4-amino-5-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330737
4-amino-5-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330267
4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329372
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
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-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330471) is 4-amino-5-[3-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cccc(-c2csc(-c3cccc(-n4c(N)c5c(cc4=O)C(=O)NC5=O)c3)n2)c1.
What is the InChIKey of 4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is BCRJXBCQVPCFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S/c1-31-15-7-3-4-12(9-15)17-11-32-23(25-17)13-5-2-6-14(8-13)27-18(28)10-16-19(20(27)24)22(30)26-21(16)29/h2-11H,24H2,1H3,(H,26,29,30).
What are the key properties of 4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 444.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).