N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide

C13H9BrN4O3S — CID 15993223

IUPACN-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccnc2C1=O)Nc1ncc(Br)s1
InChIInChI=1S/C13H9BrN4O3S/c14-8-6-16-13(22-8)17-9(19)3-5-18-11(20)7-2-1-4-15-10(7)12(18)21/h1-2,4,6H,3,5H2,(H,16,17,19)
InChIKeyWNUOEBFZRVKKAP-UHFFFAOYSA-N
MW381.21 g/mol
LogP1.93
Rot. Bonds4

About N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide

N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide (PubChem CID 15993223) has the molecular formula C13H9BrN4O3S and a molecular weight of 381.21 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
PubChem CID15993223
Molecular FormulaC13H9BrN4O3S
Molecular Weight381.21 g/mol
Exact Mass379.96
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccnc2C1=O)Nc1ncc(Br)s1
InChIInChI=1S/C13H9BrN4O3S/c14-8-6-16-13(22-8)17-9(19)3-5-18-11(20)7-2-1-4-15-10(7)12(18)21/h1-2,4,6H,3,5H2,(H,16,17,19)
InChIKeyWNUOEBFZRVKKAP-UHFFFAOYSA-N
XLogP1.93
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide (CID 15993223) is N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide is O=C(CCN1C(=O)c2cccnc2C1=O)Nc1ncc(Br)s1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
The InChIKey is WNUOEBFZRVKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3S/c14-8-6-16-13(22-8)17-9(19)3-5-18-11(20)7-2-1-4-15-10(7)12(18)21/h1-2,4,6H,3,5H2,(H,16,17,19).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide has a molecular weight of 381.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide is sourced from PubChem (CID 15993223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).