2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid

C15H17NO4S — CID 50877322

IUPAC2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid
SMILESCCOc1cc2nccc(SCC(=O)O)c2cc1OCC
InChIInChI=1S/C15H17NO4S/c1-3-19-12-7-10-11(8-13(12)20-4-2)16-6-5-14(10)21-9-15(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyLLLPFAUWGVFCAV-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.21
Rot. Bonds7

About 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid

2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid (PubChem CID 50877322) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid
PubChem CID50877322
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid
SMILESCCOc1cc2nccc(SCC(=O)O)c2cc1OCC
InChIInChI=1S/C15H17NO4S/c1-3-19-12-7-10-11(8-13(12)20-4-2)16-6-5-14(10)21-9-15(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyLLLPFAUWGVFCAV-UHFFFAOYSA-N
XLogP3.21
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-bromoquinolin-4-yl)sulfanylacetic acid
CID 43840483
2-(7-fluoroquinolin-4-yl)sulfanylacetic acid
CID 54773018
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208
6,7-diethoxy-N-methylquinolin-4-amine
CID 62192228
2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
4-[(6,7-diethoxyquinolin-4-yl)amino]benzamide
CID 50877965
2-(4-chloro-6,7-diethoxyquinazolin-2-yl)acetic acid
CID 11833873
7-ethoxy-4-methyl-6-phenylmethoxyquinoline
CID 146508381
2-(3-ethyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174419
7-ethoxy-6-methoxy-N,N-dimethylquinolin-4-amine
CID 58208321
ethyl 4-ethoxyquinoline-7-carboxylate
CID 91667888
CID 158326418
CID 158326418

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid (CID 50877322) is 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid is CCOc1cc2nccc(SCC(=O)O)c2cc1OCC.
What is the InChIKey of 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid?
The InChIKey is LLLPFAUWGVFCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-3-19-12-7-10-11(8-13(12)20-4-2)16-6-5-14(10)21-9-15(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid?
2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid has a molecular weight of 307.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxyquinolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 50877322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).