1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H29NO4S — CID 153271502

IUPAC1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCOc1c(-c2ccc(CS(C)(=O)=O)cc2)ccc2c1CC[C@H](C)N2C(C)=O
InChIInChI=1S/C23H29NO4S/c1-5-14-28-23-20(19-9-7-18(8-10-19)15-29(4,26)27)12-13-22-21(23)11-6-16(2)24(22)17(3)25/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3/t16-/m0/s1
InChIKeyWXFLDLPTEGKUMH-INIZCTEOSA-N
MW415.56 g/mol
LogP4.37
Rot. Bonds6

About 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 153271502) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID153271502
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCOc1c(-c2ccc(CS(C)(=O)=O)cc2)ccc2c1CC[C@H](C)N2C(C)=O
InChIInChI=1S/C23H29NO4S/c1-5-14-28-23-20(19-9-7-18(8-10-19)15-29(4,26)27)12-13-22-21(23)11-6-16(2)24(22)17(3)25/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3/t16-/m0/s1
InChIKeyWXFLDLPTEGKUMH-INIZCTEOSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-Phenylmethanesulfonyl-2,3,4,5-tetrahydro-benzo[f][1,4]oxazepin-8-yl)-piperazin-1-yl]-ethanone
CID 86690658
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54440243
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54530680
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57097951
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57319508
methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 135272678
ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 140020323
ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 140412634
[5-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(2-methyl-1,1-dioxothiolan-2-yl)methanone
CID 137931400
[1-(dimethylamino)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188677
[1-(diethylamino)-6-phenyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188737
[1-(diethylamino)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188803

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 153271502) is 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is CCCOc1c(-c2ccc(CS(C)(=O)=O)cc2)ccc2c1CC[C@H](C)N2C(C)=O.
What is the InChIKey of 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is WXFLDLPTEGKUMH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-5-14-28-23-20(19-9-7-18(8-10-19)15-29(4,26)27)12-13-22-21(23)11-6-16(2)24(22)17(3)25/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 415.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-6-[4-(methylsulfonylmethyl)phenyl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 153271502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).