4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one

C19H23NO2S — CID 88892238

IUPAC4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one
SMILESCCCN1c2cc3oc(=O)cc(C)c3cc2C(CS)=CC1(C)C
InChIInChI=1S/C19H23NO2S/c1-5-6-20-16-9-17-14(12(2)7-18(21)22-17)8-15(16)13(11-23)10-19(20,3)4/h7-10,23H,5-6,11H2,1-4H3
InChIKeyXTZKMUGTBOLSBO-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.42
Rot. Bonds3

About 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one

4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one (PubChem CID 88892238) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one.

Molecular Properties

Compound Name4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one
PubChem CID88892238
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one
SMILESCCCN1c2cc3oc(=O)cc(C)c3cc2C(CS)=CC1(C)C
InChIInChI=1S/C19H23NO2S/c1-5-6-20-16-9-17-14(12(2)7-18(21)22-17)8-15(16)13(11-23)10-19(20,3)4/h7-10,23H,5-6,11H2,1-4H3
InChIKeyXTZKMUGTBOLSBO-UHFFFAOYSA-N
XLogP4.42
TPSA33.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 58350945
CID 58350945
[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 168800389
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
CID 160845239
[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 122423687
7-ethyl-4-methylchromen-2-one
CID 5160585
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
7-(diethylamino)-4,6-dimethylchromen-2-one
CID 11736705
2-bromo-3,5-dimethylfuro[3,2-g]chromen-7-one
CID 46197759
9-ethyl-4,8,8-trimethyl-6-(trioxidanylsulfanylmethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 58689962
6,7-bis(2-hydroxyethyl)-4-methylchromen-2-one
CID 19392051
6,7-bis(2-chloroethyl)-4-methylchromen-2-one
CID 19392047

Frequently Asked Questions

What is the IUPAC name of 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one?
The IUPAC name of 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one (CID 88892238) is 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one.
What is the SMILES notation for 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one?
The canonical SMILES for 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one is CCCN1c2cc3oc(=O)cc(C)c3cc2C(CS)=CC1(C)C.
What is the InChIKey of 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one?
The InChIKey is XTZKMUGTBOLSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-5-6-20-16-9-17-14(12(2)7-18(21)22-17)8-15(16)13(11-23)10-19(20,3)4/h7-10,23H,5-6,11H2,1-4H3.
What are the key properties of 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one?
4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one has a molecular weight of 329.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one is sourced from PubChem (CID 88892238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).