7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one

C13H10INOS — CID 90042562

IUPAC7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3ccc(I)s3)cc21
InChIInChI=1S/C13H10INOS/c14-12-4-3-11(17-12)9-2-1-8-5-6-15-13(16)10(8)7-9/h1-4,7H,5-6H2,(H,15,16)
InChIKeyYTKGWIGMAHXBLU-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.31
Rot. Bonds1

About 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one

7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 90042562) has the molecular formula C13H10INOS and a molecular weight of 355.20 g/mol. Its IUPAC name is 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID90042562
Molecular FormulaC13H10INOS
Molecular Weight355.20 g/mol
Exact Mass354.95
IUPAC Name7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3ccc(I)s3)cc21
InChIInChI=1S/C13H10INOS/c14-12-4-3-11(17-12)9-2-1-8-5-6-15-13(16)10(8)7-9/h1-4,7H,5-6H2,(H,15,16)
InChIKeyYTKGWIGMAHXBLU-UHFFFAOYSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one (CID 90042562) is 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(-c3ccc(I)s3)cc21.
What is the InChIKey of 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YTKGWIGMAHXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INOS/c14-12-4-3-11(17-12)9-2-1-8-5-6-15-13(16)10(8)7-9/h1-4,7H,5-6H2,(H,15,16).
What are the key properties of 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 355.20 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-iodothiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 90042562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).