(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate

C16H13BrN2O3S2 — CID 46620436

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C16H13BrN2O3S2/c1-10-6-12(17)2-3-13(10)24-9-15(20)21-7-14-18-16(19-22-14)11-4-5-23-8-11/h2-6,8H,7,9H2,1H3
InChIKeyDXTULEGINNAOMN-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.70
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 46620436) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID46620436
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C16H13BrN2O3S2/c1-10-6-12(17)2-3-13(10)24-9-15(20)21-7-14-18-16(19-22-14)11-4-5-23-8-11/h2-6,8H,7,9H2,1H3
InChIKeyDXTULEGINNAOMN-UHFFFAOYSA-N
XLogP4.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001071
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
CID 26763453
5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 47313618
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
CID 24520869
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9383864
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 46620436) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is DXTULEGINNAOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-10-6-12(17)2-3-13(10)24-9-15(20)21-7-14-18-16(19-22-14)11-4-5-23-8-11/h2-6,8H,7,9H2,1H3.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 425.33 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 46620436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).