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

C24H18N2O4S — CID 1999882

IUPAC4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate
SMILESCOC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
InChIInChI=1S/C24H18N2O4S/c1-28-19-13-11-18(12-14-19)23(27)29-15-4-5-16-31-24-26-25-22(30-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3
InChIKeyPYNKKMZSVFDYAC-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.10
Rot. Bonds7

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

4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate (PubChem CID 1999882) has the molecular formula C24H18N2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate.

Molecular Properties

Compound Name4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate
PubChem CID1999882
Molecular FormulaC24H18N2O4S
Molecular Weight430.50 g/mol
Exact Mass430.10
IUPAC Name4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate
SMILESCOC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
InChIInChI=1S/C24H18N2O4S/c1-28-19-13-11-18(12-14-19)23(27)29-15-4-5-16-31-24-26-25-22(30-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3
InChIKeyPYNKKMZSVFDYAC-UHFFFAOYSA-N
XLogP5.10
TPSA99.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity654

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate with MolForge

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Related Compounds

Benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 1998811
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(4-methoxybenzyl)thio]-1,3,4-oxadiazole
CID 44590238
Oxadiazole derivative, 20h
CID 44590376
2-Benzofurancarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 2017368
2-(4-Methoxyphenyl)-5-(2-naphthyl)-1,3,4-oxadiazole
CID 96848
3-({[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzonitrile
CID 1280861
4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-fluorobenzoate
CID 1998940
4-{[5-(1-Naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butynyl 2-furoate
CID 2013647
2-Methoxybenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44142083
2-Naphthalenecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44142084
3,4-Difluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44460114
4-(Trifluoromethoxy)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44460122

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-methoxybenzoate?
The IUPAC name of 4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate (CID 1999882) is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate.
What is the SMILES notation for 4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate?
The canonical SMILES for 4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate is COC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43.
What is the InChIKey of 4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate?
The InChIKey is PYNKKMZSVFDYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-28-19-13-11-18(12-14-19)23(27)29-15-4-5-16-31-24-26-25-22(30-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3.
What are the key properties of 4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate?
4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate has a molecular weight of 430.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxybenzoate is sourced from PubChem (CID 1999882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).