[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone

C21H21NO3S — CID 166250087

IUPAC[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone
SMILESO=C(C1=C(c2ccccc2)SCCO1)N1CC(CO)Cc2ccccc21
InChIInChI=1S/C21H21NO3S/c23-14-15-12-17-8-4-5-9-18(17)22(13-15)21(24)19-20(26-11-10-25-19)16-6-2-1-3-7-16/h1-9,15,23H,10-14H2
InChIKeyPTILHYADNSTIAK-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.32
Rot. Bonds3

About [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone

[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone (PubChem CID 166250087) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone
PubChem CID166250087
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone
SMILESO=C(C1=C(c2ccccc2)SCCO1)N1CC(CO)Cc2ccccc21
InChIInChI=1S/C21H21NO3S/c23-14-15-12-17-8-4-5-9-18(17)22(13-15)21(24)19-20(26-11-10-25-19)16-6-2-1-3-7-16/h1-9,15,23H,10-14H2
InChIKeyPTILHYADNSTIAK-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-chlorophenyl)triazol-4-yl]-[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 167901286
(2-fluoro-6-pyrazol-1-ylphenyl)-[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 167802031
N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42580982
[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-[(4R)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methanone
CID 166254911
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-bromofuran-3-yl)methanone
CID 106855124
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-(5-methylfuran-3-yl)methanone
CID 114821989
(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
CID 22882293
3-(4-phenylphenyl)-1-[3-(piperidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15542921
3-[1-(1-methyl-6-oxopyridine-2-carbonyl)-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 138028697
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-[(2R)-oxolan-2-yl]methanone
CID 104856313
1-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103514183
(2-fluoro-6-methylphenyl)-[(3R)-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 176706267

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone (CID 166250087) is [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone is O=C(C1=C(c2ccccc2)SCCO1)N1CC(CO)Cc2ccccc21.
What is the InChIKey of [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone?
The InChIKey is PTILHYADNSTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-14-15-12-17-8-4-5-9-18(17)22(13-15)21(24)19-20(26-11-10-25-19)16-6-2-1-3-7-16/h1-9,15,23H,10-14H2.
What are the key properties of [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone?
[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone has a molecular weight of 367.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-(5-phenyl-2,3-dihydro-1,4-oxathiin-6-yl)methanone is sourced from PubChem (CID 166250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).