2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H16ClN3O2S2 — CID 2375224

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N1CCCc2ccccc21
InChIInChI=1S/C21H16ClN3O2S2/c22-18-14-8-2-4-10-16(14)29-19(18)20-23-24-21(27-20)28-12-17(26)25-11-5-7-13-6-1-3-9-15(13)25/h1-4,6,8-10H,5,7,11-12H2
InChIKeyWRXQNPVPTLLKSW-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.68
Rot. Bonds4

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 2375224) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID2375224
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N1CCCc2ccccc21
InChIInChI=1S/C21H16ClN3O2S2/c22-18-14-8-2-4-10-16(14)29-19(18)20-23-24-21(27-20)28-12-17(26)25-11-5-7-13-6-1-3-9-15(13)25/h1-4,6,8-10H,5,7,11-12H2
InChIKeyWRXQNPVPTLLKSW-UHFFFAOYSA-N
XLogP5.68
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Related Compounds

N-carbamoyl-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2645127
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1073188
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 2644640
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3633935
N-(4-acetamidophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4591756
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2514715
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4213647
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4685452
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2644639
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
CID 7875900
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3945209

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 2375224) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N1CCCc2ccccc21.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is WRXQNPVPTLLKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c22-18-14-8-2-4-10-16(14)29-19(18)20-23-24-21(27-20)28-12-17(26)25-11-5-7-13-6-1-3-9-15(13)25/h1-4,6,8-10H,5,7,11-12H2.
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 441.97 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 2375224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).