2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H22ClNO4S — CID 71897884

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)CS(=O)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H22ClNO4S/c1-14-6-7-15-4-2-3-5-19(15)23(14)20(24)12-28(25)11-17-9-18(22)8-16-10-26-13-27-21(16)17/h2-5,8-9,14H,6-7,10-13H2,1H3
InChIKeyRUXKGOBFICDDJM-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.82
Rot. Bonds4

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 71897884) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID71897884
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)CS(=O)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H22ClNO4S/c1-14-6-7-15-4-2-3-5-19(15)23(14)20(24)12-28(25)11-17-9-18(22)8-16-10-26-13-27-21(16)17/h2-5,8-9,14H,6-7,10-13H2,1H3
InChIKeyRUXKGOBFICDDJM-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 39992099
4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol
CID 82974304
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanamide
CID 7353824
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47011131
(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97319056
2-(4-chlorophenyl)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 40591218
2-(3,5-dimethylanilino)-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46538646
2-[4-(difluoromethoxy)phenyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112773359
8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine
CID 97080033

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 71897884) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC1CCc2ccccc2N1C(=O)CS(=O)Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is RUXKGOBFICDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-14-6-7-15-4-2-3-5-19(15)23(14)20(24)12-28(25)11-17-9-18(22)8-16-10-26-13-27-21(16)17/h2-5,8-9,14H,6-7,10-13H2,1H3.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 419.93 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 71897884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).