3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid

C16H18BrNO2S — CID 1349287

IUPAC3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O
InChIInChI=1S/C16H18BrNO2S/c1-3-4-12-10(2)18-14-6-5-11(17)9-13(14)16(12)21-8-7-15(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeySLXZCZNKMYFSDP-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.83
Rot. Bonds6

About 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid

3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 1349287) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID1349287
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O
InChIInChI=1S/C16H18BrNO2S/c1-3-4-12-10(2)18-14-6-5-11(17)9-13(14)16(12)21-8-7-15(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeySLXZCZNKMYFSDP-UHFFFAOYSA-N
XLogP4.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
CID 706288
6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
CID 21061136
6-bromo-3,4-diethyl-2-methylquinoline
CID 125452623
3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
CID 45278771
3-(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropan-1-ol;hydrochloride
CID 57386077
2-[6-bromo-4-(cyclopropylamino)-2-methylquinolin-3-yl]acetic acid
CID 110432865
6-bromo-3-ethyl-2-methylquinoline-4-thiolate
CID 7362102
6-bromo-2,3-dimethylquinoline-4-carboxylic acid
CID 43829324
3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid
CID 165492610
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
3-(5-bromo-2-methylindazol-3-yl)propanoic acid
CID 84730630
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
CID 116852893

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid (CID 1349287) is 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid is CCCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O.
What is the InChIKey of 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is SLXZCZNKMYFSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-3-4-12-10(2)18-14-6-5-11(17)9-13(14)16(12)21-8-7-15(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 368.30 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 1349287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).