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

C12H6ClN3OS2 — CID 2514699

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C12H6ClN3OS2/c13-9-7-3-1-2-4-8(7)19-10(9)11-15-16-12(17-11)18-6-5-14/h1-4H,6H2
InChIKeySCAPGNQQZIVBLA-UHFFFAOYSA-N
MW307.79 g/mol
LogP4.22
Rot. Bonds3

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

2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 2514699) has the molecular formula C12H6ClN3OS2 and a molecular weight of 307.79 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID2514699
Molecular FormulaC12H6ClN3OS2
Molecular Weight307.79 g/mol
Exact Mass306.96
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C12H6ClN3OS2/c13-9-7-3-1-2-4-8(7)19-10(9)11-15-16-12(17-11)18-6-5-14/h1-4H,6H2
InChIKeySCAPGNQQZIVBLA-UHFFFAOYSA-N
XLogP4.22
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

2-(3-Chloro-6-fluoro-benzo[b]thiophen-2-yl)-5-thiophen-2-yl-[1,3,4]oxadiazole
CID 653520
Methyl 2-((5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-oxadiazol-2-yl)thio)acetate
CID 707664
2-[(4-Chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 857326
2-(3-Chloro-1-benzothiophen-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole
CID 1588040
2-(4-Chlorophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2487330
2-(3,4-Dichloro-benzo[b]thiophen-2-yl)-5-phenyl-[1,3,4]oxadiazole
CID 808827
2-(2-Chlorophenyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole
CID 3594734
2-(4-Chlorophenyl)-5-(2-thienyl)-1,3,4-oxadiazole
CID 790251
2-(3-Chlorothiophen-2-yl)-5-(2-(trifluoromethyl)phenyl)-1,3,4-oxadiazole
CID 2814392
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3971451
2-(5-Chlorothiophen-2-yl)-5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazole
CID 24323507
2-(3-Chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
CID 2372888

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (CID 2514699) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2sc3ccccc3c2Cl)o1.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is SCAPGNQQZIVBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3OS2/c13-9-7-3-1-2-4-8(7)19-10(9)11-15-16-12(17-11)18-6-5-14/h1-4H,6H2.
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 307.79 g/mol, XLogP of 4.22, 3 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]acetonitrile is sourced from PubChem (CID 2514699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).