S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate

C15H19NO4S — CID 171876672

IUPACS-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C15H19NO4S/c1-9(17)21-7-6-13(18)15(20)11-2-4-12-10(8-11)3-5-14(19)16-12/h2,4,8,13,15,18,20H,3,5-7H2,1H3,(H,16,19)
InChIKeyKHVMOXVJEIYMBW-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.64
Rot. Bonds5

About S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate (PubChem CID 171876672) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate
PubChem CID171876672
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameS-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C15H19NO4S/c1-9(17)21-7-6-13(18)15(20)11-2-4-12-10(8-11)3-5-14(19)16-12/h2,4,8,13,15,18,20H,3,5-7H2,1H3,(H,16,19)
InChIKeyKHVMOXVJEIYMBW-UHFFFAOYSA-N
XLogP1.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dihydroxy-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanoate
CID 171864842
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
6-(1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 19854697
6-(1-bromo-2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116859777
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
6-[(1S)-2-chloro-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 69453325
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
6-[1-(dimethylamino)-2-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 116859940
6-(1-hydroxybutan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116964107
N-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]acetamide
CID 170830289
2-butylsulfanyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]propanamide
CID 51089323

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate (CID 171876672) is S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate?
The InChIKey is KHVMOXVJEIYMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9(17)21-7-6-13(18)15(20)11-2-4-12-10(8-11)3-5-14(19)16-12/h2,4,8,13,15,18,20H,3,5-7H2,1H3,(H,16,19).
What are the key properties of S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate has a molecular weight of 309.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate is sourced from PubChem (CID 171876672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).