(3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

C22H16ClN3O3S — CID 41022846

IUPAC(3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)C(=O)O1
InChIInChI=1S/C22H16ClN3O3S/c1-12-10-19(21(27)28-12)30-22-26-25-20(29-22)16-11-18(13-6-8-14(23)9-7-13)24-17-5-3-2-4-15(16)17/h2-9,11-12,19H,10H2,1H3/t12-,19+/m1/s1
InChIKeyJVYSRNRPBBQUBS-BLVKFPJESA-N
MW437.91 g/mol
LogP5.40
Rot. Bonds4

About (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

(3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 41022846) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID41022846
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name(3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)C(=O)O1
InChIInChI=1S/C22H16ClN3O3S/c1-12-10-19(21(27)28-12)30-22-26-25-20(29-22)16-11-18(13-6-8-14(23)9-7-13)24-17-5-3-2-4-15(16)17/h2-9,11-12,19H,10H2,1H3/t12-,19+/m1/s1
InChIKeyJVYSRNRPBBQUBS-BLVKFPJESA-N
XLogP5.40
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one with MolForge

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Related Compounds

(3R,5R)-5-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]oxolan-2-one
CID 40973258
(2S)-2-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9441676
2-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7189833
2-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 2593530
(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
CID 41104585
(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
CID 40972772
(3R,5S)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
CID 9451345
(NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine
CID 155807533
(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one
CID 41321095
2-[2-(4-bromophenyl)quinolin-4-yl]-5-phenyl-1,3,4-oxadiazole
CID 3475235
(3S,5S)-3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
CID 95168525
2-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)quinoline
CID 70459272

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (CID 41022846) is (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is C[C@@H]1C[C@H](Sc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc34)o2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is JVYSRNRPBBQUBS-BLVKFPJESA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-12-10-19(21(27)28-12)30-22-26-25-20(29-22)16-11-18(13-6-8-14(23)9-7-13)24-17-5-3-2-4-15(16)17/h2-9,11-12,19H,10H2,1H3/t12-,19+/m1/s1.
What are the key properties of (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
(3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 437.91 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 41022846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).