N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide

C21H22N2O3S — CID 88753366

IUPACN-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide
SMILESCC(=O)Nc1c(OC(S)CCCc2ccccc2)ccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H22N2O3S/c1-14(24)22-21-16-10-13-19(25)23-17(16)11-12-18(21)26-20(27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,20,27H,5,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyNWTRSIJMKZSIOR-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.14
Rot. Bonds7

About N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide

N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide (PubChem CID 88753366) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide
PubChem CID88753366
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide
SMILESCC(=O)Nc1c(OC(S)CCCc2ccccc2)ccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H22N2O3S/c1-14(24)22-21-16-10-13-19(25)23-17(16)11-12-18(21)26-20(27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,20,27H,5,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyNWTRSIJMKZSIOR-UHFFFAOYSA-N
XLogP4.14
TPSA71.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one
CID 20539986
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540021
3-methyl-6-phenylhexan-2-one
CID 59396975
[1-(benzylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 17409936
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
N-[6-oxo-4-(4-phenylbutyl)-1H-pyrimidin-2-yl]acetamide
CID 135483277
5-acetyl-1H-quinolin-2-one
CID 13375477
N-(2-hydroxy-1H-indol-3-yl)acetamide
CID 3244306
2-oxo-4-(3-phenylpropylamino)-1H-quinoline-3-carboxylic acid
CID 53349705
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide?
The IUPAC name of N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide (CID 88753366) is N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide.
What is the SMILES notation for N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide?
The canonical SMILES for N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide is CC(=O)Nc1c(OC(S)CCCc2ccccc2)ccc2[nH]c(=O)ccc12.
What is the InChIKey of N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide?
The InChIKey is NWTRSIJMKZSIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14(24)22-21-16-10-13-19(25)23-17(16)11-12-18(21)26-20(27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,20,27H,5,8-9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide?
N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide is sourced from PubChem (CID 88753366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).