3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid

C16H19NO3S — CID 674073

IUPAC3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O
InChIInChI=1S/C16H19NO3S/c1-4-11-10(2)17-15-12(6-5-7-13(15)20-3)16(11)21-9-8-14(18)19/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyTUXVQEJLKXPVAA-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.68
Rot. Bonds6

About 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid

3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 674073) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID674073
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O
InChIInChI=1S/C16H19NO3S/c1-4-11-10(2)17-15-12(6-5-7-13(15)20-3)16(11)21-9-8-14(18)19/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyTUXVQEJLKXPVAA-UHFFFAOYSA-N
XLogP3.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid (CID 674073) is 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid is CCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O.
What is the InChIKey of 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is TUXVQEJLKXPVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-11-10(2)17-15-12(6-5-7-13(15)20-3)16(11)21-9-8-14(18)19/h5-7H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid?
3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-8-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 674073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).