2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline

C17H14BrNOS — CID 69237606

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline
SMILESCOc1ccc(Br)cc1CSc1ccc2ccccc2n1
InChIInChI=1S/C17H14BrNOS/c1-20-16-8-7-14(18)10-13(16)11-21-17-9-6-12-4-2-3-5-15(12)19-17/h2-10H,11H2,1H3
InChIKeyBYVSFPXPLXCZAV-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.30
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline (PubChem CID 69237606) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline
PubChem CID69237606
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline
SMILESCOc1ccc(Br)cc1CSc1ccc2ccccc2n1
InChIInChI=1S/C17H14BrNOS/c1-20-16-8-7-14(18)10-13(16)11-21-17-9-6-12-4-2-3-5-15(12)19-17/h2-10H,11H2,1H3
InChIKeyBYVSFPXPLXCZAV-UHFFFAOYSA-N
XLogP5.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinoline
CID 112781074
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
CID 20628478
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene
CID 55137803
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184
5-(4-methoxyphenyl)-3-(quinolin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 30777405
1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 43090832
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
1-(2,4-dimethoxyphenyl)-2-quinolin-2-ylsulfanylethanone
CID 7755035
2-[(3,5-difluorophenyl)methylsulfanyl]quinoline
CID 135186490

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline (CID 69237606) is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline is COc1ccc(Br)cc1CSc1ccc2ccccc2n1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline?
The InChIKey is BYVSFPXPLXCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c1-20-16-8-7-14(18)10-13(16)11-21-17-9-6-12-4-2-3-5-15(12)19-17/h2-10H,11H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline?
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline has a molecular weight of 360.28 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline is sourced from PubChem (CID 69237606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).