7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one

C19H13BrN2OS — CID 89314255

IUPAC7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one
SMILESO=C1c2c(Br)cccc2C(=S)N1CCc1ccc2ccccc2n1
InChIInChI=1S/C19H13BrN2OS/c20-15-6-3-5-14-17(15)18(23)22(19(14)24)11-10-13-9-8-12-4-1-2-7-16(12)21-13/h1-9H,10-11H2
InChIKeyGBFWTYDQFGRZIF-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.37
Rot. Bonds3

About 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one

7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one (PubChem CID 89314255) has the molecular formula C19H13BrN2OS and a molecular weight of 397.30 g/mol. Its IUPAC name is 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Name7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one
PubChem CID89314255
Molecular FormulaC19H13BrN2OS
Molecular Weight397.30 g/mol
Exact Mass395.99
IUPAC Name7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one
SMILESO=C1c2c(Br)cccc2C(=S)N1CCc1ccc2ccccc2n1
InChIInChI=1S/C19H13BrN2OS/c20-15-6-3-5-14-17(15)18(23)22(19(14)24)11-10-13-9-8-12-4-1-2-7-16(12)21-13/h1-9H,10-11H2
InChIKeyGBFWTYDQFGRZIF-UHFFFAOYSA-N
XLogP4.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one
CID 71149559
7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149889
7-quinolin-5-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149739
4-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 175366961
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
8-(4-hydroxyphenyl)-2-(2-quinolin-2-ylethyl)phthalazin-1-one
CID 71558447
7-(4-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71150097
7-(6-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149812
7-(5-methyl-2-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149153
8-chloro-2-(2-quinolin-2-ylethyl)phthalazin-1-one
CID 71743639
3-amino-3-(pyridin-2-ylmethyl)-2-(2-quinolin-2-ylethyl)isoindol-1-one
CID 135285342

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one?
The IUPAC name of 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one (CID 89314255) is 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one?
The canonical SMILES for 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one is O=C1c2c(Br)cccc2C(=S)N1CCc1ccc2ccccc2n1.
What is the InChIKey of 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one?
The InChIKey is GBFWTYDQFGRZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2OS/c20-15-6-3-5-14-17(15)18(23)22(19(14)24)11-10-13-9-8-12-4-1-2-7-16(12)21-13/h1-9H,10-11H2.
What are the key properties of 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one?
7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one has a molecular weight of 397.30 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 89314255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).