ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate

C17H23N3O4S — CID 55755769

IUPACethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCc2nc(C(C)C)no2)cc1C
InChIInChI=1S/C17H23N3O4S/c1-5-23-17(22)15-11(4)9-14(25-15)18-12(21)7-6-8-13-19-16(10(2)3)20-24-13/h9-10H,5-8H2,1-4H3,(H,18,21)
InChIKeyACMDBJFQZKTMNL-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.70
Rot. Bonds8

About ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate

ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate (PubChem CID 55755769) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate
PubChem CID55755769
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nameethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCc2nc(C(C)C)no2)cc1C
InChIInChI=1S/C17H23N3O4S/c1-5-23-17(22)15-11(4)9-14(25-15)18-12(21)7-6-8-13-19-16(10(2)3)20-24-13/h9-10H,5-8H2,1-4H3,(H,18,21)
InChIKeyACMDBJFQZKTMNL-UHFFFAOYSA-N
XLogP3.70
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate (CID 55755769) is ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCCc2nc(C(C)C)no2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate?
The InChIKey is ACMDBJFQZKTMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-5-23-17(22)15-11(4)9-14(25-15)18-12(21)7-6-8-13-19-16(10(2)3)20-24-13/h9-10H,5-8H2,1-4H3,(H,18,21).
What are the key properties of ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 55755769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).