7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one

C40H30BrFN4O2S2 — CID 159203285

IUPAC7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(Br)cccc2CN1CCc1ccc2sccc2n1.O=C1c2c(cccc2-c2ccc(F)cc2)CN1CCc1ccc2sccc2n1
InChIInChI=1S/C23H17FN2OS.C17H13BrN2OS/c24-17-6-4-15(5-7-17)19-3-1-2-16-14-26(23(27)22(16)19)12-10-18-8-9-21-20(25-18)11-13-28-21;18-13-3-1-2-11-10-20(17(21)16(11)13)8-6-12-4-5-15-14(19-12)7-9-22-15/h1-9,11,13H,10,12,14H2;1-5,7,9H,6,8,10H2
InChIKeyKPOHFYGZDQZBIS-UHFFFAOYSA-N
MW761.74 g/mol
LogP9.56
Rot. Bonds7

About 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one

7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one (PubChem CID 159203285) has the molecular formula C40H30BrFN4O2S2 and a molecular weight of 761.74 g/mol. Its IUPAC name is 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one
PubChem CID159203285
Molecular FormulaC40H30BrFN4O2S2
Molecular Weight761.74 g/mol
Exact Mass760.10
IUPAC Name7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(Br)cccc2CN1CCc1ccc2sccc2n1.O=C1c2c(cccc2-c2ccc(F)cc2)CN1CCc1ccc2sccc2n1
InChIInChI=1S/C23H17FN2OS.C17H13BrN2OS/c24-17-6-4-15(5-7-17)19-3-1-2-16-14-26(23(27)22(16)19)12-10-18-8-9-21-20(25-18)11-13-28-21;18-13-3-1-2-11-10-20(17(21)16(11)13)8-6-12-4-5-15-14(19-12)7-9-22-15/h1-9,11,13H,10,12,14H2;1-5,7,9H,6,8,10H2
InChIKeyKPOHFYGZDQZBIS-UHFFFAOYSA-N
XLogP9.56
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.74
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-[2-(4-pyridin-4-yl-1,3-dihydroisoindol-2-yl)ethyl]thieno[3,2-b]pyridine
CID 141362078
5-[3-oxo-2-(2-quinolin-2-ylethyl)-1H-isoindol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 71149359
7-(3-fluoro-5-methoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149822
7-(2,3-dihydro-1H-indol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 141362065
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
7-(1,3-benzodioxol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149628
7-(6-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149812
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
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
2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one
CID 163382391

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one (CID 159203285) is 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one is O=C1c2c(Br)cccc2CN1CCc1ccc2sccc2n1.O=C1c2c(cccc2-c2ccc(F)cc2)CN1CCc1ccc2sccc2n1.
What is the InChIKey of 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one?
The InChIKey is KPOHFYGZDQZBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2OS.C17H13BrN2OS/c24-17-6-4-15(5-7-17)19-3-1-2-16-14-26(23(27)22(16)19)12-10-18-8-9-21-20(25-18)11-13-28-21;18-13-3-1-2-11-10-20(17(21)16(11)13)8-6-12-4-5-15-14(19-12)7-9-22-15/h1-9,11,13H,10,12,14H2;1-5,7,9H,6,8,10H2.
What are the key properties of 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one?
7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one has a molecular weight of 761.74 g/mol, XLogP of 9.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one;7-(4-fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 159203285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).