6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one

C24H27NO3S — CID 22413790

IUPAC6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one
SMILESC=CCN1C(=O)CCc2cc(Sc3cccc(C4(C)CC(O)CCO4)c3)ccc21
InChIInChI=1S/C24H27NO3S/c1-3-12-25-22-9-8-21(14-17(22)7-10-23(25)27)29-20-6-4-5-18(15-20)24(2)16-19(26)11-13-28-24/h3-6,8-9,14-15,19,26H,1,7,10-13,16H2,2H3
InChIKeySACVVDPGEDOIEW-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.69
Rot. Bonds5

About 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one

6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one (PubChem CID 22413790) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one
PubChem CID22413790
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Name6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one
SMILESC=CCN1C(=O)CCc2cc(Sc3cccc(C4(C)CC(O)CCO4)c3)ccc21
InChIInChI=1S/C24H27NO3S/c1-3-12-25-22-9-8-21(14-17(22)7-10-23(25)27)29-20-6-4-5-18(15-20)24(2)16-19(26)11-13-28-24/h3-6,8-9,14-15,19,26H,1,7,10-13,16H2,2H3
InChIKeySACVVDPGEDOIEW-UHFFFAOYSA-N
XLogP4.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.69
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 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one (CID 22413790) is 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one is C=CCN1C(=O)CCc2cc(Sc3cccc(C4(C)CC(O)CCO4)c3)ccc21.
What is the InChIKey of 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
The InChIKey is SACVVDPGEDOIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-3-12-25-22-9-8-21(14-17(22)7-10-23(25)27)29-20-6-4-5-18(15-20)24(2)16-19(26)11-13-28-24/h3-6,8-9,14-15,19,26H,1,7,10-13,16H2,2H3.
What are the key properties of 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one has a molecular weight of 409.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 22413790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).