7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one

C14H11Br2NO2S — CID 107964295

IUPAC7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(O)c3cc(Br)sc3Br)cc21
InChIInChI=1S/C14H11Br2NO2S/c15-11-6-10(13(16)20-11)12(18)8-2-1-7-3-4-17-14(19)9(7)5-8/h1-2,5-6,12,18H,3-4H2,(H,17,19)
InChIKeyFMNSMKHAOQDGHJ-UHFFFAOYSA-N
MW417.12 g/mol
LogP3.64
Rot. Bonds2

About 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 107964295) has the molecular formula C14H11Br2NO2S and a molecular weight of 417.12 g/mol. Its IUPAC name is 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID107964295
Molecular FormulaC14H11Br2NO2S
Molecular Weight417.12 g/mol
Exact Mass414.89
IUPAC Name7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(O)c3cc(Br)sc3Br)cc21
InChIInChI=1S/C14H11Br2NO2S/c15-11-6-10(13(16)20-11)12(18)8-2-1-7-3-4-17-14(19)9(7)5-8/h1-2,5-6,12,18H,3-4H2,(H,17,19)
InChIKeyFMNSMKHAOQDGHJ-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 107964295) is 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(O)c3cc(Br)sc3Br)cc21.
What is the InChIKey of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FMNSMKHAOQDGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2S/c15-11-6-10(13(16)20-11)12(18)8-2-1-7-3-4-17-14(19)9(7)5-8/h1-2,5-6,12,18H,3-4H2,(H,17,19).
What are the key properties of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 417.12 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 107964295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).