2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone

C19H21NO3S2 — CID 52728116

IUPAC2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
SMILESCc1ccccc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C19H21NO3S2/c1-14-6-3-4-8-19(14)24-13-18(21)16-9-10-17-15(12-16)7-5-11-20(17)25(2,22)23/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyCSTXSDCQYFPEPP-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.68
Rot. Bonds5

About 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone

2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (PubChem CID 52728116) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
PubChem CID52728116
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
SMILESCc1ccccc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C19H21NO3S2/c1-14-6-3-4-8-19(14)24-13-18(21)16-9-10-17-15(12-16)7-5-11-20(17)25(2,22)23/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyCSTXSDCQYFPEPP-UHFFFAOYSA-N
XLogP3.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 40772318
3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 29390402
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55996768
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 55366524
1-methylsulfonyl-N-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78878759
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 29351616
N-ethyl-1-methylsulfonyl-N-phenyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86906799
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41061350
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927092
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 29403720
3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 29466192

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone (CID 52728116) is 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is Cc1ccccc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
The InChIKey is CSTXSDCQYFPEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-14-6-3-4-8-19(14)24-13-18(21)16-9-10-17-15(12-16)7-5-11-20(17)25(2,22)23/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone?
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone has a molecular weight of 375.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone is sourced from PubChem (CID 52728116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).