6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C25H33NO3S2 — CID 155031922

IUPAC6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(O[C@@H](C)C2CCSCC2)cc1
InChIInChI=1S/C25H33NO3S2/c1-4-20-6-12-25-22(17-20)7-5-18(2)26(25)31(27,28)24-10-8-23(9-11-24)29-19(3)21-13-15-30-16-14-21/h6,8-12,17-19,21H,4-5,7,13-16H2,1-3H3/t18?,19-/m0/s1
InChIKeyZTJZQQXSYUUNQT-GGYWPGCISA-N
MW459.68 g/mol
LogP5.69
Rot. Bonds6

About 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline

6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 155031922) has the molecular formula C25H33NO3S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID155031922
Molecular FormulaC25H33NO3S2
Molecular Weight459.68 g/mol
Exact Mass459.19
IUPAC Name6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(O[C@@H](C)C2CCSCC2)cc1
InChIInChI=1S/C25H33NO3S2/c1-4-20-6-12-25-22(17-20)7-5-18(2)26(25)31(27,28)24-10-8-23(9-11-24)29-19(3)21-13-15-30-16-14-21/h6,8-12,17-19,21H,4-5,7,13-16H2,1-3H3/t18?,19-/m0/s1
InChIKeyZTJZQQXSYUUNQT-GGYWPGCISA-N
XLogP5.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline with MolForge

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Related Compounds

(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
CID 154608843
2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
CID 138518234
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484
3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
CID 8902779
4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol
CID 154608822
(4S)-4-[4-[[(2S)-6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]pyrrolidin-2-one
CID 7126501
5-ethyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole
CID 84761078
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenol
CID 43135503
1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
CID 123213278
1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 17262758

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 155031922) is 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline is CCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(O[C@@H](C)C2CCSCC2)cc1.
What is the InChIKey of 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is ZTJZQQXSYUUNQT-GGYWPGCISA-N. The full InChI is InChI=1S/C25H33NO3S2/c1-4-20-6-12-25-22(17-20)7-5-18(2)26(25)31(27,28)24-10-8-23(9-11-24)29-19(3)21-13-15-30-16-14-21/h6,8-12,17-19,21H,4-5,7,13-16H2,1-3H3/t18?,19-/m0/s1.
What are the key properties of 6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 459.68 g/mol, XLogP of 5.69, 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-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 155031922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).