5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

C12H8BrN3OS — CID 57261752

IUPAC5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESNc1cnc2c(c1)C(=Cc1sccc1Br)C(=O)N2
InChIInChI=1S/C12H8BrN3OS/c13-9-1-2-18-10(9)4-8-7-3-6(14)5-15-11(7)16-12(8)17/h1-5H,14H2,(H,15,16,17)
InChIKeySTKCLIWYQCBMRV-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.98
Rot. Bonds1

About 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 57261752) has the molecular formula C12H8BrN3OS and a molecular weight of 322.19 g/mol. Its IUPAC name is 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID57261752
Molecular FormulaC12H8BrN3OS
Molecular Weight322.19 g/mol
Exact Mass320.96
IUPAC Name5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESNc1cnc2c(c1)C(=Cc1sccc1Br)C(=O)N2
InChIInChI=1S/C12H8BrN3OS/c13-9-1-2-18-10(9)4-8-7-3-6(14)5-15-11(7)16-12(8)17/h1-5H,14H2,(H,15,16,17)
InChIKeySTKCLIWYQCBMRV-UHFFFAOYSA-N
XLogP2.98
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 57261752) is 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is Nc1cnc2c(c1)C(=Cc1sccc1Br)C(=O)N2.
What is the InChIKey of 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is STKCLIWYQCBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3OS/c13-9-1-2-18-10(9)4-8-7-3-6(14)5-15-11(7)16-12(8)17/h1-5H,14H2,(H,15,16,17).
What are the key properties of 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 322.19 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 57261752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).