9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one

C18H23NO5S — CID 58689962

IUPAC9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
SMILESCCN1c2cc3oc(=O)cc(C)c3cc2C(CSOOO)CC1(C)C
InChIInChI=1S/C18H23NO5S/c1-5-19-15-8-16-13(11(2)6-17(20)22-16)7-14(15)12(9-18(19,3)4)10-25-24-23-21/h6-8,12,21H,5,9-10H2,1-4H3
InChIKeyHKXQHXONNAJKPS-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.26
Rot. Bonds5

About 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one

9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one (PubChem CID 58689962) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one.

Molecular Properties

Compound Name9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
PubChem CID58689962
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
SMILESCCN1c2cc3oc(=O)cc(C)c3cc2C(CSOOO)CC1(C)C
InChIInChI=1S/C18H23NO5S/c1-5-19-15-8-16-13(11(2)6-17(20)22-16)7-14(15)12(9-18(19,3)4)10-25-24-23-21/h6-8,12,21H,5,9-10H2,1-4H3
InChIKeyHKXQHXONNAJKPS-UHFFFAOYSA-N
XLogP4.26
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one with MolForge

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Related Compounds

7-ethyl-4-methylchromen-2-one
CID 5160585
[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate
CID 11256929
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
CID 89064299
CID 89064299
7-[ethyl(methyl)amino]-4-methylchromen-2-one
CID 142927379
4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one
CID 88892238
N-(4-methyl-2-oxochromen-7-yl)adamantane-1-carboxamide
CID 26053155
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one
CID 139083763
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The IUPAC name of 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one (CID 58689962) is 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one.
What is the SMILES notation for 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The canonical SMILES for 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one is CCN1c2cc3oc(=O)cc(C)c3cc2C(CSOOO)CC1(C)C.
What is the InChIKey of 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The InChIKey is HKXQHXONNAJKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-5-19-15-8-16-13(11(2)6-17(20)22-16)7-14(15)12(9-18(19,3)4)10-25-24-23-21/h6-8,12,21H,5,9-10H2,1-4H3.
What are the key properties of 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one has a molecular weight of 365.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one is sourced from PubChem (CID 58689962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).