(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate

C15H11N3O5S2 — CID 38548418

IUPAC(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCc2noc(-c3cccs3)n2)c1
InChIInChI=1S/C15H11N3O5S2/c1-24-9-4-5-11(18(20)21)10(7-9)15(19)22-8-13-16-14(23-17-13)12-3-2-6-25-12/h2-7H,8H2,1H3
InChIKeyNWBAPMYJVKQJSS-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.79
Rot. Bonds6

About (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 38548418) has the molecular formula C15H11N3O5S2 and a molecular weight of 377.40 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
PubChem CID38548418
Molecular FormulaC15H11N3O5S2
Molecular Weight377.40 g/mol
Exact Mass377.01
IUPAC Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCc2noc(-c3cccs3)n2)c1
InChIInChI=1S/C15H11N3O5S2/c1-24-9-4-5-11(18(20)21)10(7-9)15(19)22-8-13-16-14(23-17-13)12-3-2-6-25-12/h2-7H,8H2,1H3
InChIKeyNWBAPMYJVKQJSS-UHFFFAOYSA-N
XLogP3.79
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate
CID 55448997
3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38930929
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate
CID 31584988
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 55448467
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643790
(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
2-(4-methylsulfanyl-2-nitrophenyl)thiophene
CID 168863117
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 37326452
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55449054
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate (CID 38548418) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate is CSc1ccc([N+](=O)[O-])c(C(=O)OCc2noc(-c3cccs3)n2)c1.
What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is NWBAPMYJVKQJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S2/c1-24-9-4-5-11(18(20)21)10(7-9)15(19)22-8-13-16-14(23-17-13)12-3-2-6-25-12/h2-7H,8H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 377.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 38548418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).