2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

C16H13ClN4O2S2 — CID 7875859

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C16H13ClN4O2S2/c1-21(8-4-7-18)12(22)9-24-16-20-19-15(23-16)14-13(17)10-5-2-3-6-11(10)25-14/h2-3,5-6H,4,8-9H2,1H3
InChIKeyZWFRIOWOVVWWIA-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.07
Rot. Bonds6

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 7875859) has the molecular formula C16H13ClN4O2S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID7875859
Molecular FormulaC16H13ClN4O2S2
Molecular Weight392.89 g/mol
Exact Mass392.02
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C16H13ClN4O2S2/c1-21(8-4-7-18)12(22)9-24-16-20-19-15(23-16)14-13(17)10-5-2-3-6-11(10)25-14/h2-3,5-6H,4,8-9H2,1H3
InChIKeyZWFRIOWOVVWWIA-UHFFFAOYSA-N
XLogP4.07
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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]-1-(2,4,5-trimethylphenyl)ethanone
CID 4213647
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-[(4-methylphenyl)methyl]acetamide
CID 4521412
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16541813
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4685452
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 2644640
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2350646
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 25465896

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (CID 7875859) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is ZWFRIOWOVVWWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S2/c1-21(8-4-7-18)12(22)9-24-16-20-19-15(23-16)14-13(17)10-5-2-3-6-11(10)25-14/h2-3,5-6H,4,8-9H2,1H3.
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 392.89 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 7875859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).