6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate

C20H25NO3S — CID 164525442

IUPAC6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C20H25NO3S/c1-15(2)20(23)24-12-8-4-5-9-13-25-18-14-19(22)21(3)17-11-7-6-10-16(17)18/h6-7,10-11,14H,1,4-5,8-9,12-13H2,2-3H3
InChIKeyONYHNZLDHKQNTR-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.31
Rot. Bonds9

About 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate

6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate (PubChem CID 164525442) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate
PubChem CID164525442
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C20H25NO3S/c1-15(2)20(23)24-12-8-4-5-9-13-25-18-14-19(22)21(3)17-11-7-6-10-16(17)18/h6-7,10-11,14H,1,4-5,8-9,12-13H2,2-3H3
InChIKeyONYHNZLDHKQNTR-UHFFFAOYSA-N
XLogP4.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
ethane;2-(9-oxoacridin-10-yl)ethyl 2-methylprop-2-enoate;sulfane
CID 145481975
1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 165383428
4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
CID 66643500
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
5-(2-oxochromen-4-yl)selanylpentyl 2-methylprop-2-enoate
CID 164525546
2-(3-ethenyl-2-methylindol-1-yl)ethyl 2-methylprop-2-enoate
CID 163696593
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
3-benzhydrylsilylpropyl 2-methylprop-2-enoate
CID 152767258

Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate (CID 164525442) is 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCSc1cc(=O)n(C)c2ccccc12.
What is the InChIKey of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
The InChIKey is ONYHNZLDHKQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-15(2)20(23)24-12-8-4-5-9-13-25-18-14-19(22)21(3)17-11-7-6-10-16(17)18/h6-7,10-11,14H,1,4-5,8-9,12-13H2,2-3H3.
What are the key properties of 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate has a molecular weight of 359.49 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-2-oxoquinolin-4-yl)sulfanylhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 164525442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).