4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile

C16H13N3O3S2 — CID 51223108

IUPAC4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C16H13N3O3S2/c17-8-11-3-5-13(6-4-11)21-9-12(20)10-24-16-19-18-15(22-16)14-2-1-7-23-14/h1-7,12,20H,9-10H2
InChIKeyDTVRMKJUINZVKC-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.20
Rot. Bonds7

About 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile

4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile (PubChem CID 51223108) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile
PubChem CID51223108
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C16H13N3O3S2/c17-8-11-3-5-13(6-4-11)21-9-12(20)10-24-16-19-18-15(22-16)14-2-1-7-23-14/h1-7,12,20H,9-10H2
InChIKeyDTVRMKJUINZVKC-UHFFFAOYSA-N
XLogP3.20
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-(3-ethylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 52501080
4-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410363
1-phenylmethoxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51073499
1-(2-prop-2-enylphenoxy)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 75858385
4-[2-hydroxy-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propoxy]benzonitrile
CID 46689578
4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 51250401
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037
4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
CID 42894852
4-[(2R)-3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
CID 52541529
4-[3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
CID 51283390
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
1-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
CID 46690972

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile (CID 51223108) is 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nnc(-c3cccs3)o2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile?
The InChIKey is DTVRMKJUINZVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c17-8-11-3-5-13(6-4-11)21-9-12(20)10-24-16-19-18-15(22-16)14-2-1-7-23-14/h1-7,12,20H,9-10H2.
What are the key properties of 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile?
4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 51223108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).