4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate

C23H15ClN2O3S — CID 4675130

IUPAC4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
SMILESO=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2
InChIKeyARXGQLDPZZWOCY-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.50
Rot. Bonds5

About 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate

4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate (PubChem CID 4675130) has the molecular formula C23H15ClN2O3S and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate.

Molecular Properties

Compound Name4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
PubChem CID4675130
Molecular FormulaC23H15ClN2O3S
Molecular Weight434.90 g/mol
Exact Mass434.05
IUPAC Name4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
SMILESO=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2
InChIKeyARXGQLDPZZWOCY-UHFFFAOYSA-N
XLogP5.50
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
CID 4590664
1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one
CID 7354098
4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate
CID 3907869
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
CID 2174700
4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
CID 2174975
2-methyl-1-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 111459478
4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate
CID 3709073
dimethyl 5-[[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4990658
N-(5-chloro-2-piperidin-1-ylphenyl)-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4031710
2-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7189833
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
CID 5196361

Frequently Asked Questions

What is the IUPAC name of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate?
The IUPAC name of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate (CID 4675130) is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate.
What is the SMILES notation for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate?
The canonical SMILES for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate is O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate?
The InChIKey is ARXGQLDPZZWOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2.
What are the key properties of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate?
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate has a molecular weight of 434.90 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate is sourced from PubChem (CID 4675130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).