6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline

C24H31NO2S — CID 155031930

IUPAC6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
SMILESCCc1ccc2c(c1)CCC(C)N2Sc1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C24H31NO2S/c1-3-19-5-11-24-21(16-19)6-4-18(2)25(24)28-23-9-7-22(8-10-23)27-17-20-12-14-26-15-13-20/h5,7-11,16,18,20H,3-4,6,12-15,17H2,1-2H3
InChIKeyXLEFCOSPKKQLGB-UHFFFAOYSA-N
MW397.58 g/mol
LogP5.90
Rot. Bonds6

About 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline

6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline (PubChem CID 155031930) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
PubChem CID155031930
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
SMILESCCc1ccc2c(c1)CCC(C)N2Sc1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C24H31NO2S/c1-3-19-5-11-24-21(16-19)6-4-18(2)25(24)28-23-9-7-22(8-10-23)27-17-20-12-14-26-15-13-20/h5,7-11,16,18,20H,3-4,6,12-15,17H2,1-2H3
InChIKeyXLEFCOSPKKQLGB-UHFFFAOYSA-N
XLogP5.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline (CID 155031930) is 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline is CCc1ccc2c(c1)CCC(C)N2Sc1ccc(OCC2CCOCC2)cc1.
What is the InChIKey of 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
The InChIKey is XLEFCOSPKKQLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-3-19-5-11-24-21(16-19)6-4-18(2)25(24)28-23-9-7-22(8-10-23)27-17-20-12-14-26-15-13-20/h5,7-11,16,18,20H,3-4,6,12-15,17H2,1-2H3.
What are the key properties of 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline has a molecular weight of 397.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 155031930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).