3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid

C18H23NO3S — CID 45278771

IUPAC3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCC(C)c1c(C)nc2ccc(OC)cc2c1SCCC(=O)O
InChIInChI=1S/C18H23NO3S/c1-5-11(2)17-12(3)19-15-7-6-13(22-4)10-14(15)18(17)23-9-8-16(20)21/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21)
InChIKeyCKJNVXSHNQBCMO-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.63
Rot. Bonds7

About 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid

3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 45278771) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID45278771
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCC(C)c1c(C)nc2ccc(OC)cc2c1SCCC(=O)O
InChIInChI=1S/C18H23NO3S/c1-5-11(2)17-12(3)19-15-7-6-13(22-4)10-14(15)18(17)23-9-8-16(20)21/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21)
InChIKeyCKJNVXSHNQBCMO-UHFFFAOYSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
CID 706288
3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid
CID 21003198
3-(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropan-1-ol;hydrochloride
CID 57386077
3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
CID 1349287
methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate
CID 119056769
3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine;hydrochloride
CID 71699942
3-(2,7-dimethoxyacridin-9-yl)sulfanyl-N-methylpropan-1-amine
CID 53475819
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207
4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid
CID 22109432
6-methoxy-2,4-dimethylquinolin-3-ol
CID 123803220
(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine
CID 3142221
propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
CID 864465

Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid (CID 45278771) is 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid is CCC(C)c1c(C)nc2ccc(OC)cc2c1SCCC(=O)O.
What is the InChIKey of 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is CKJNVXSHNQBCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-5-11(2)17-12(3)19-15-7-6-13(22-4)10-14(15)18(17)23-9-8-16(20)21/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21).
What are the key properties of 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 333.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 45278771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).