2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone

C17H12BrNOS — CID 66143848

IUPAC2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone
SMILESO=C(CSc1ccccc1Br)c1cncc2ccccc12
InChIInChI=1S/C17H12BrNOS/c18-15-7-3-4-8-17(15)21-11-16(20)14-10-19-9-12-5-1-2-6-13(12)14/h1-10H,11H2
InChIKeyMNRMAANPXOJVSW-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.97
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone

2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone (PubChem CID 66143848) has the molecular formula C17H12BrNOS and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone
PubChem CID66143848
Molecular FormulaC17H12BrNOS
Molecular Weight358.26 g/mol
Exact Mass356.98
IUPAC Name2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone
SMILESO=C(CSc1ccccc1Br)c1cncc2ccccc12
InChIInChI=1S/C17H12BrNOS/c18-15-7-3-4-8-17(15)21-11-16(20)14-10-19-9-12-5-1-2-6-13(12)14/h1-10H,11H2
InChIKeyMNRMAANPXOJVSW-UHFFFAOYSA-N
XLogP4.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)sulfanyl-1-(2-chlorophenyl)ethanone
CID 43231190
2-(2-bromophenyl)sulfanyl-1-(2,3-difluorophenyl)ethanone
CID 66144047
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
CID 104504563
(2-bromo-6-fluorophenyl)-isoquinolin-4-ylmethanone
CID 114885354
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
CID 63940934
(3,5-dibromophenyl)-isoquinolin-4-ylmethanone
CID 107976832
2-(2-bromophenyl)sulfanyl-1-(3-bromothiophen-2-yl)ethanone
CID 43654841
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 116558162
1-isoquinolin-4-yl-2-propoxyethanone
CID 63940540
N-[1-(4-bromophenyl)ethyl]isoquinoline-4-carboxamide
CID 87023885

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone (CID 66143848) is 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone is O=C(CSc1ccccc1Br)c1cncc2ccccc12.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone?
The InChIKey is MNRMAANPXOJVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNOS/c18-15-7-3-4-8-17(15)21-11-16(20)14-10-19-9-12-5-1-2-6-13(12)14/h1-10H,11H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone?
2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone has a molecular weight of 358.26 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanone is sourced from PubChem (CID 66143848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).