7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one

C16H20ClNO2S — CID 54696526

IUPAC7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one
SMILESCCCCCCCSc1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C16H20ClNO2S/c1-2-3-4-5-6-9-21-15-14(19)12-8-7-11(17)10-13(12)18-16(15)20/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20)
InChIKeySFMFAWGDIRGGNV-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.95
Rot. Bonds7

About 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one

7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one (PubChem CID 54696526) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one
PubChem CID54696526
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one
SMILESCCCCCCCSc1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C16H20ClNO2S/c1-2-3-4-5-6-9-21-15-14(19)12-8-7-11(17)10-13(12)18-16(15)20/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20)
InChIKeySFMFAWGDIRGGNV-UHFFFAOYSA-N
XLogP4.95
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one?
The IUPAC name of 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one (CID 54696526) is 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one is CCCCCCCSc1c(O)c2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one?
The InChIKey is SFMFAWGDIRGGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-2-3-4-5-6-9-21-15-14(19)12-8-7-11(17)10-13(12)18-16(15)20/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20).
What are the key properties of 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one?
7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one has a molecular weight of 325.86 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-heptylsulfanyl-4-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 54696526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).