2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C16H21NO3S — CID 95339864

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC[C@@H]1Cc2ccccc2N(C(=O)C[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H21NO3S/c1-12-8-14-4-2-3-5-15(14)17(10-12)16(18)9-13-6-7-21(19,20)11-13/h2-5,12-13H,6-11H2,1H3/t12-,13+/m1/s1
InChIKeyBBKAIOVDCRSMKV-OLZOCXBDSA-N
MW307.41 g/mol
LogP2.04
Rot. Bonds2

About 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 95339864) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID95339864
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC[C@@H]1Cc2ccccc2N(C(=O)C[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H21NO3S/c1-12-8-14-4-2-3-5-15(14)17(10-12)16(18)9-13-6-7-21(19,20)11-13/h2-5,12-13H,6-11H2,1H3/t12-,13+/m1/s1
InChIKeyBBKAIOVDCRSMKV-OLZOCXBDSA-N
XLogP2.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95339865
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777
3-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 63466515
4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 60669141
(1-aminocyclobutyl)-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81169109
2-anilino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;hydrochloride
CID 119776726
1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(nitrosomethyl)prop-2-en-1-one
CID 166787687
(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-(6-methylpiperidin-2-yl)methanone
CID 63526013
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 51868528
1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-morpholin-2-ylethanone;hydrochloride
CID 119776734
3-(aminomethyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 81079948
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 9069022

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 95339864) is 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is C[C@@H]1Cc2ccccc2N(C(=O)C[C@@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is BBKAIOVDCRSMKV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-8-14-4-2-3-5-15(14)17(10-12)16(18)9-13-6-7-21(19,20)11-13/h2-5,12-13H,6-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 307.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 95339864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).