(2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol

C14H9Br2NOS — CID 107969656

IUPAC(2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol
SMILESOC(c1cc(Br)sc1Br)c1cncc2ccccc12
InChIInChI=1S/C14H9Br2NOS/c15-12-5-10(14(16)19-12)13(18)11-7-17-6-8-3-1-2-4-9(8)11/h1-7,13,18H
InChIKeyHHVOEEPVPQBPHQ-UHFFFAOYSA-N
MW399.11 g/mol
LogP4.90
Rot. Bonds2

About (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol

(2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol (PubChem CID 107969656) has the molecular formula C14H9Br2NOS and a molecular weight of 399.11 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol
PubChem CID107969656
Molecular FormulaC14H9Br2NOS
Molecular Weight399.11 g/mol
Exact Mass396.88
IUPAC Name(2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol
SMILESOC(c1cc(Br)sc1Br)c1cncc2ccccc12
InChIInChI=1S/C14H9Br2NOS/c15-12-5-10(14(16)19-12)13(18)11-7-17-6-8-3-1-2-4-9(8)11/h1-7,13,18H
InChIKeyHHVOEEPVPQBPHQ-UHFFFAOYSA-N
XLogP4.90
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.11
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-chlorophenyl)-isoquinolin-4-ylmethanol
CID 115797945
(2-amino-5-bromophenyl)-isoquinolin-4-ylmethanol
CID 82703403
(3-bromo-2-fluorophenyl)-isoquinolin-4-ylmethanol
CID 106644574
(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol
CID 66424231
isoquinolin-4-yl(pyrimidin-5-yl)methanol
CID 104504669
2,5-dibromo-3-[bromo(naphthalen-1-yl)methyl]thiophene
CID 63443034
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
(2,3-difluorophenyl)-isoquinolin-4-ylmethanol
CID 63939378
(2,6-dimethyl-3-pyridinyl)-isoquinolin-4-ylmethanol
CID 105097633
isoquinolin-4-yl-(3-methylphenyl)methanol
CID 63938792
isoquinolin-4-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782263
2-(2-bromo-5-fluorophenyl)-1-isoquinolin-4-ylethanol
CID 104504568

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol?
The IUPAC name of (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol (CID 107969656) is (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol is OC(c1cc(Br)sc1Br)c1cncc2ccccc12.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol?
The InChIKey is HHVOEEPVPQBPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NOS/c15-12-5-10(14(16)19-12)13(18)11-7-17-6-8-3-1-2-4-9(8)11/h1-7,13,18H.
What are the key properties of (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol?
(2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol has a molecular weight of 399.11 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-isoquinolin-4-ylmethanol is sourced from PubChem (CID 107969656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).