quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one

C22H22N2O3S — CID 88753668

IUPACquinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=S=CCCCOc1ccc2c(c1)CCC(=O)N2.c1ccc2ncccc2c1
InChIInChI=1S/C13H15NO3S.C9H7N/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;1-2-6-9-8(4-1)5-3-7-10-9/h4-5,8-9H,1-3,6-7H2,(H,14,15);1-7H
InChIKeyZRLRZUCDQOEVBN-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.98
Rot. Bonds5

About quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one

quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 88753668) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Namequinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID88753668
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namequinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=S=CCCCOc1ccc2c(c1)CCC(=O)N2.c1ccc2ncccc2c1
InChIInChI=1S/C13H15NO3S.C9H7N/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;1-2-6-9-8(4-1)5-3-7-10-9/h4-5,8-9H,1-3,6-7H2,(H,14,15);1-7H
InChIKeyZRLRZUCDQOEVBN-UHFFFAOYSA-N
XLogP3.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(Benzyloxy)-4-(Ethylsulfanyl)-3-[(Morpholin-4-Yl)
CID 124081735
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
(3R,4S)-1-(cyclopropanecarbonyl)-3-N-hydroxy-4-N-[4-(quinolin-4-ylmethoxy)phenyl]piperidine-3,4-dicarboxamide
CID 44356714
3-(4-methoxyphenyl)-N-quinolin-3-ylpropanamide
CID 5299704
2-(3-methoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 1012146
N-[4-(pentyloxy)phenyl]-2-(quinolin-8-ylsulfanyl)acetamide
CID 1964370
N-(4-methoxyphenyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 16432965
N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide
CID 10457700
(1S,2S)-Cyclohexane-1,2-dicarboxylic acid 1-hydroxyamide 2-{[4-(quinolin-6-yloxymethyl)-phenyl]-amide}
CID 44356687
2-(1-heptylpiperidin-4-yl)-N-(6-methoxyquinolin-4-yl)acetamide
CID 44533313
2-(2,6-difluorophenyl)-N-(pyridin-3-ylmethyl)-N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 54575103
N-(pyridin-3-ylmethyl)-N-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 54575159

Frequently Asked Questions

What is the IUPAC name of quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one (CID 88753668) is quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one is O=S=CCCCOc1ccc2c(c1)CCC(=O)N2.c1ccc2ncccc2c1.
What is the InChIKey of quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ZRLRZUCDQOEVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S.C9H7N/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;1-2-6-9-8(4-1)5-3-7-10-9/h4-5,8-9H,1-3,6-7H2,(H,14,15);1-7H.
What are the key properties of quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 88753668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).