S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate

C15H16ClNO4S — CID 171877044

IUPACS-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C15H16ClNO4S/c1-8(18)22-6-4-12(19)14(20)10-7-11(16)9-3-2-5-17-13(9)15(10)21/h2-3,5,7,12,14,19-21H,4,6H2,1H3
InChIKeyKINYGERZOJQLPQ-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.66
Rot. Bonds5

About S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171877044) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171877044
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC NameS-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C15H16ClNO4S/c1-8(18)22-6-4-12(19)14(20)10-7-11(16)9-3-2-5-17-13(9)15(10)21/h2-3,5,7,12,14,19-21H,4,6H2,1H3
InChIKeyKINYGERZOJQLPQ-UHFFFAOYSA-N
XLogP2.66
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate with MolForge

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Related Compounds

3-chloro-1-(5-chloro-8-hydroxyquinolin-7-yl)propane-1,2-diol
CID 171863193
4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol
CID 171880625
tert-butyl N-[3-(5-chloro-8-hydroxyquinolin-7-yl)-2,3-dihydroxypropyl]carbamate
CID 170833275
5-chloro-7-pentan-3-ylquinolin-8-ol
CID 91402893
S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876651
S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
CID 171876101
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]acetamide
CID 2920402
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171877044) is S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(Cl)c2cccnc2c1O.
What is the InChIKey of S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is KINYGERZOJQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-8(18)22-6-4-12(19)14(20)10-7-11(16)9-3-2-5-17-13(9)15(10)21/h2-3,5,7,12,14,19-21H,4,6H2,1H3.
What are the key properties of S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 341.82 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171877044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).