7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione

C21H14BrFN2O5S2 — CID 161215821

IUPAC7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C21H14BrFN2O5S2/c22-14-3-2-13-8-19(27)25(21(28)16(13)9-14)18-5-1-12(10-24-18)7-15(26)11-32(29,30)20-6-4-17(23)31-20/h1-6,9-10H,7-8,11H2
InChIKeyIPRADYODYXESTI-UHFFFAOYSA-N
MW537.39 g/mol
LogP3.36
Rot. Bonds6

About 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione

7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (PubChem CID 161215821) has the molecular formula C21H14BrFN2O5S2 and a molecular weight of 537.39 g/mol. Its IUPAC name is 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
PubChem CID161215821
Molecular FormulaC21H14BrFN2O5S2
Molecular Weight537.39 g/mol
Exact Mass535.95
IUPAC Name7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C21H14BrFN2O5S2/c22-14-3-2-13-8-19(27)25(21(28)16(13)9-14)18-5-1-12(10-24-18)7-15(26)11-32(29,30)20-6-4-17(23)31-20/h1-6,9-10H,7-8,11H2
InChIKeyIPRADYODYXESTI-UHFFFAOYSA-N
XLogP3.36
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (CID 161215821) is 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3ccc(Br)cc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
The InChIKey is IPRADYODYXESTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O5S2/c22-14-3-2-13-8-19(27)25(21(28)16(13)9-14)18-5-1-12(10-24-18)7-15(26)11-32(29,30)20-6-4-17(23)31-20/h1-6,9-10H,7-8,11H2.
What are the key properties of 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione has a molecular weight of 537.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 161215821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).