6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline

C13H8Br2ClNS — CID 66747882

IUPAC6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline
SMILESClc1ccc2c(c1)CCN=C2c1cc(Br)sc1Br
InChIInChI=1S/C13H8Br2ClNS/c14-11-6-10(13(15)18-11)12-9-2-1-8(16)5-7(9)3-4-17-12/h1-2,5-6H,3-4H2
InChIKeyHHCXWEVZFGOUSI-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.32
Rot. Bonds1

About 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline

6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline (PubChem CID 66747882) has the molecular formula C13H8Br2ClNS and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline
PubChem CID66747882
Molecular FormulaC13H8Br2ClNS
Molecular Weight405.54 g/mol
Exact Mass402.84
IUPAC Name6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline
SMILESClc1ccc2c(c1)CCN=C2c1cc(Br)sc1Br
InChIInChI=1S/C13H8Br2ClNS/c14-11-6-10(13(15)18-11)12-9-2-1-8(16)5-7(9)3-4-17-12/h1-2,5-6H,3-4H2
InChIKeyHHCXWEVZFGOUSI-UHFFFAOYSA-N
XLogP5.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline?
The IUPAC name of 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline (CID 66747882) is 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline?
The canonical SMILES for 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline is Clc1ccc2c(c1)CCN=C2c1cc(Br)sc1Br.
What is the InChIKey of 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline?
The InChIKey is HHCXWEVZFGOUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClNS/c14-11-6-10(13(15)18-11)12-9-2-1-8(16)5-7(9)3-4-17-12/h1-2,5-6H,3-4H2.
What are the key properties of 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline?
6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline has a molecular weight of 405.54 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2,5-dibromothiophen-3-yl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 66747882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).