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

C12H7BrN2OS — CID 57206581

IUPAC3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESO=C1Nc2ccncc2C1=Cc1sccc1Br
InChIInChI=1S/C12H7BrN2OS/c13-9-2-4-17-11(9)5-7-8-6-14-3-1-10(8)15-12(7)16/h1-6H,(H,15,16)
InChIKeyAOCOHFMZEALLDC-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.40
Rot. Bonds1

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

3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 57206581) has the molecular formula C12H7BrN2OS and a molecular weight of 307.17 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID57206581
Molecular FormulaC12H7BrN2OS
Molecular Weight307.17 g/mol
Exact Mass305.95
IUPAC Name3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESO=C1Nc2ccncc2C1=Cc1sccc1Br
InChIInChI=1S/C12H7BrN2OS/c13-9-2-4-17-11(9)5-7-8-6-14-3-1-10(8)15-12(7)16/h1-6H,(H,15,16)
InChIKeyAOCOHFMZEALLDC-UHFFFAOYSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-c]pyridin-2-one
CID 56974067
5-amino-3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 57261752
3-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one
CID 57166711
(5Z)-5-[(3-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 56949899
4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
CID 57143605
(4E)-4-(1H-imidazol-5-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
CID 18626994
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
CID 56667992
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
(3E)-3-[(2-bromophenyl)methylidene]-1H-indol-2-one
CID 47102912
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1H-indol-2-one
CID 6036100
[3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate
CID 57259497
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 6419833

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one (CID 57206581) is 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one is O=C1Nc2ccncc2C1=Cc1sccc1Br.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is AOCOHFMZEALLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2OS/c13-9-2-4-17-11(9)5-7-8-6-14-3-1-10(8)15-12(7)16/h1-6H,(H,15,16).
What are the key properties of 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one?
3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 307.17 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophen-2-yl)methylidene]-1H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 57206581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).