7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one

C18H23N3OS — CID 56712887

IUPAC7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESC=CCN1CCN(Cc2cc3ccc(SC)cc3[nH]c2=O)CC1
InChIInChI=1S/C18H23N3OS/c1-3-6-20-7-9-21(10-8-20)13-15-11-14-4-5-16(23-2)12-17(14)19-18(15)22/h3-5,11-12H,1,6-10,13H2,2H3,(H,19,22)
InChIKeyHHLNVQZXLLPWDF-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.55
Rot. Bonds5

About 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one

7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 56712887) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one
PubChem CID56712887
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESC=CCN1CCN(Cc2cc3ccc(SC)cc3[nH]c2=O)CC1
InChIInChI=1S/C18H23N3OS/c1-3-6-20-7-9-21(10-8-20)13-15-11-14-4-5-16(23-2)12-17(14)19-18(15)22/h3-5,11-12H,1,6-10,13H2,2H3,(H,19,22)
InChIKeyHHLNVQZXLLPWDF-UHFFFAOYSA-N
XLogP2.55
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one (CID 56712887) is 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one is C=CCN1CCN(Cc2cc3ccc(SC)cc3[nH]c2=O)CC1.
What is the InChIKey of 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is HHLNVQZXLLPWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-3-6-20-7-9-21(10-8-20)13-15-11-14-4-5-16(23-2)12-17(14)19-18(15)22/h3-5,11-12H,1,6-10,13H2,2H3,(H,19,22).
What are the key properties of 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 329.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-3-[(4-prop-2-enylpiperazin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 56712887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).