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

C16H13N3O4S — CID 86264845

IUPACmethyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sccc2-c2nc(C)no2)cc1
InChIInChI=1S/C16H13N3O4S/c1-9-17-14(23-19-9)12-7-8-24-15(12)18-13(20)10-3-5-11(6-4-10)16(21)22-2/h3-8H,1-2H3,(H,18,20)
InChIKeyURWCZRDEWGJHEQ-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.15
Rot. Bonds4

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

methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate (PubChem CID 86264845) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate
PubChem CID86264845
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Namemethyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sccc2-c2nc(C)no2)cc1
InChIInChI=1S/C16H13N3O4S/c1-9-17-14(23-19-9)12-7-8-24-15(12)18-13(20)10-3-5-11(6-4-10)16(21)22-2/h3-8H,1-2H3,(H,18,20)
InChIKeyURWCZRDEWGJHEQ-UHFFFAOYSA-N
XLogP3.15
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate (CID 86264845) is methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2sccc2-c2nc(C)no2)cc1.
What is the InChIKey of methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate?
The InChIKey is URWCZRDEWGJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-9-17-14(23-19-9)12-7-8-24-15(12)18-13(20)10-3-5-11(6-4-10)16(21)22-2/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate?
methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate has a molecular weight of 343.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 86264845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).