2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid

C17H21NO3S — CID 3838461

IUPAC2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid
SMILESCCCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O
InChIInChI=1S/C17H21NO3S/c1-4-5-7-12-11(2)18-16-13(8-6-9-14(16)21-3)17(12)22-10-15(19)20/h6,8-9H,4-5,7,10H2,1-3H3,(H,19,20)
InChIKeyHFTGYICHDHHCTL-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.07
Rot. Bonds7

About 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid

2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid (PubChem CID 3838461) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid
PubChem CID3838461
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid
SMILESCCCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O
InChIInChI=1S/C17H21NO3S/c1-4-5-7-12-11(2)18-16-13(8-6-9-14(16)21-3)17(12)22-10-15(19)20/h6,8-9H,4-5,7,10H2,1-3H3,(H,19,20)
InChIKeyHFTGYICHDHHCTL-UHFFFAOYSA-N
XLogP4.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid (CID 3838461) is 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid is CCCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O.
What is the InChIKey of 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
The InChIKey is HFTGYICHDHHCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-5-7-12-11(2)18-16-13(8-6-9-14(16)21-3)17(12)22-10-15(19)20/h6,8-9H,4-5,7,10H2,1-3H3,(H,19,20).
What are the key properties of 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid has a molecular weight of 319.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-8-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 3838461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).