methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C16H13N3O4S2 — CID 2552749

IUPACmethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C16H13N3O4S2/c1-22-15(21)10-4-6-11(7-5-10)17-13(20)9-25-16-19-18-14(23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,20)
InChIKeyJLQJBEQMWCIFER-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.32
Rot. Bonds6

About methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2552749) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2552749
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Namemethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C16H13N3O4S2/c1-22-15(21)10-4-6-11(7-5-10)17-13(20)9-25-16-19-18-14(23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,20)
InChIKeyJLQJBEQMWCIFER-UHFFFAOYSA-N
XLogP3.32
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-ethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981706
N-naphthalen-2-yl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981801
N-methyl-3-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 8582324
N-ethyl-3-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 78812898
N-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582336
N-(3-phenoxyphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 112786196
N-(2-ethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981797
N-propan-2-yl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582333
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4242786
methyl 6-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085908
N-(2-methylpropylcarbamoyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2592943
4-chloro-N'-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 2082579

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2552749) is methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1.
What is the InChIKey of methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JLQJBEQMWCIFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-22-15(21)10-4-6-11(7-5-10)17-13(20)9-25-16-19-18-14(23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2552749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).